data_HZ0
#
_chem_comp.id HZ0
_chem_comp.name
"(10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate"
_chem_comp.type non-polymer
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C36 H50 Cl N3 O10 S2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2021-02-25
_chem_comp.pdbx_modified_date 2021-07-02
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 784.379
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code HZ0
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 7E4R
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
HZ0 C10 C1 C 0 1 Y N N N N N 26.709 27.438 46.039 -5.201 -1.280 -1.224 C10 HZ0 1
HZ0 C15 C2 C 0 1 Y N N N N N 25.361 27.962 43.599 -6.160 1.149 -0.287 C15 HZ0 2
HZ0 C17 C3 C 0 1 Y N N N N N 25.270 26.664 44.165 -4.905 0.694 0.109 C17 HZ0 3
HZ0 C20 C4 C 0 1 N N N N N N 23.064 25.582 43.545 -4.535 2.836 1.290 C20 HZ0 4
HZ0 C21 C5 C 0 1 N N N N N N 25.188 24.419 42.973 -3.031 0.951 1.579 C21 HZ0 5
HZ0 C24 C6 C 0 1 N N S N N N 27.242 22.981 42.850 -0.887 1.872 2.418 C24 HZ0 6
HZ0 C26 C7 C 0 1 N N N N N N 26.097 21.554 44.228 0.266 2.248 0.367 C26 HZ0 7
HZ0 C28 C8 C 0 1 N N R N N N 25.367 21.506 45.576 0.649 1.877 -1.043 C28 HZ0 8
HZ0 C01 C9 C 0 1 N N N N N N 31.934 20.801 49.599 1.346 -5.938 -1.994 C01 HZ0 9
HZ0 O02 O1 O 0 1 N N N N N N 30.767 20.847 48.763 1.443 -4.551 -1.664 O02 HZ0 10
HZ0 C03 C10 C 0 1 N N R N N N 30.749 21.873 47.779 1.168 -4.259 -0.292 C03 HZ0 11
HZ0 C04 C11 C 0 1 N N N N N N 29.344 22.468 47.691 -0.305 -4.009 -0.128 C04 HZ0 12
HZ0 C05 C12 C 0 1 N N N N N N 29.100 23.754 48.138 -1.013 -3.445 -1.101 C05 HZ0 13
HZ0 C06 C13 C 0 1 N N N N N N 28.087 24.673 47.427 -2.484 -3.410 -1.017 C06 HZ0 14
HZ0 C07 C14 C 0 1 N N N N N N 28.444 25.969 47.129 -3.189 -2.600 -1.802 C07 HZ0 15
HZ0 C08 C15 C 0 1 N N N N N N 29.590 26.194 46.139 -2.474 -1.673 -2.753 C08 HZ0 16
HZ0 C09 C16 C 0 1 N N N N N N 27.439 27.118 47.374 -4.692 -2.602 -1.730 C09 HZ0 17
HZ0 C11 C17 C 0 1 Y N N N N N 26.770 28.698 45.451 -6.452 -0.832 -1.611 C11 HZ0 18
HZ0 C12 C18 C 0 1 Y N N N N N 26.112 28.985 44.241 -6.931 0.382 -1.145 C12 HZ0 19
HZ0 O13 O2 O 0 1 N N N N N N 26.219 30.293 43.695 -8.159 0.822 -1.531 O13 HZ0 20
HZ0 C14 C19 C 0 1 N N N N N N 27.544 30.667 43.354 -8.899 -0.020 -2.418 C14 HZ0 21
HZ0 CL1 CL1 CL 0 0 N N N N N N 24.536 28.307 42.096 -6.758 2.672 0.294 CL1 HZ0 22
HZ0 C18 C20 C 0 1 Y N N N N N 25.958 26.462 45.378 -4.429 -0.518 -0.369 C18 HZ0 23
HZ0 N19 N1 N 0 1 N N N N N N 24.508 25.568 43.561 -4.134 1.458 0.994 N19 HZ0 24
HZ0 O22 O3 O 0 1 N N N N N N 24.573 23.490 42.469 -2.567 -0.101 1.194 O22 HZ0 25
HZ0 C23 C21 C 0 1 N N N N N N 26.726 24.413 43.019 -2.376 1.696 2.716 C23 HZ0 26
HZ0 O25 O4 O 0 1 N N N N N N 27.287 22.347 44.087 -0.622 1.500 1.040 O25 HZ0 27
HZ0 O27 O5 O 0 1 N N N N N N 25.763 20.862 43.279 0.760 3.218 0.891 O27 HZ0 28
HZ0 C29 C22 C 0 1 N N N N N N 23.862 21.600 45.403 -0.438 2.352 -2.009 C29 HZ0 29
HZ0 N30 N2 N 0 1 N N N N N N 25.867 20.363 46.319 1.922 2.515 -1.387 N30 HZ0 30
HZ0 C31 C23 C 0 1 N N N N N N 27.270 20.081 46.187 2.040 3.975 -1.361 C31 HZ0 31
HZ0 C32 C24 C 0 1 N N N N N N 25.133 19.456 47.209 2.984 1.759 -1.728 C32 HZ0 32
HZ0 O33 O6 O 0 1 N N N N N N 25.764 18.553 47.738 2.886 0.550 -1.750 O33 HZ0 33
HZ0 C34 C25 C 0 1 N N N N N N 23.623 19.542 47.527 4.294 2.415 -2.083 C34 HZ0 34
HZ0 C35 C26 C 0 1 N N N N N N 23.404 20.229 48.892 5.326 1.340 -2.428 C35 HZ0 35
HZ0 S36 S1 S 0 1 N N N N N N 24.531 19.637 50.144 6.902 2.130 -2.855 S36 HZ0 36
HZ0 S37 S2 S 0 1 N N N N N N 23.740 17.991 51.095 7.549 2.871 -1.056 S37 HZ0 37
HZ0 C38 C27 C 0 1 N N N N N N 24.753 17.566 52.488 8.395 1.451 -0.310 C38 HZ0 38
HZ0 C39 C28 C 0 1 N N R N N N 28.568 23.172 42.111 -0.067 0.982 3.352 C39 HZ0 39
HZ0 C40 C29 C 0 1 N N N N N N 27.765 24.005 41.068 -0.870 -0.038 4.167 C40 HZ0 40
HZ0 O41 O7 O 0 1 N N N N N N 29.162 22.501 40.908 1.118 1.523 3.940 O41 HZ0 41
HZ0 C42 C30 C 0 1 N N S N N N 28.983 21.747 42.130 1.333 0.577 2.890 C42 HZ0 42
HZ0 C43 C31 C 0 1 N N R N N N 30.401 21.281 42.600 1.828 -0.820 3.275 C43 HZ0 43
HZ0 C44 C32 C 0 1 N N N N N N 30.925 20.289 41.576 2.904 -0.703 4.357 C44 HZ0 44
HZ0 C45 C33 C 0 1 N N S N N N 30.513 20.626 43.978 2.419 -1.494 2.037 C45 HZ0 45
HZ0 C46 C34 C 0 1 N N N N N N 30.483 21.731 45.097 1.388 -2.418 1.393 C46 HZ0 46
HZ0 C47 C35 C 0 1 N N S N N N 31.185 21.301 46.437 1.988 -3.043 0.134 C47 HZ0 47
HZ0 O48 O8 O 0 1 N N N N N N 30.135 20.380 46.627 1.989 -2.078 -0.923 O48 HZ0 48
HZ0 N49 N3 N 0 1 N N N N N N 32.053 20.170 46.428 3.361 -3.465 0.402 N49 HZ0 49
HZ0 C50 C36 C 0 1 N N N N N N 32.258 19.476 45.229 4.031 -3.156 1.516 C50 HZ0 50
HZ0 O51 O9 O 0 1 N N N N N N 32.925 18.446 45.235 5.084 -3.723 1.732 O51 HZ0 51
HZ0 O52 O10 O 0 1 N N N N N N 31.719 19.951 44.055 3.600 -2.252 2.405 O52 HZ0 52
HZ0 H1 H1 H 0 1 N N N N N N 22.700 26.505 44.020 -3.773 3.312 1.906 H1 HZ0 53
HZ0 H2 H2 H 0 1 N N N N N N 22.709 25.541 42.505 -4.647 3.390 0.357 H2 HZ0 54
HZ0 H3 H3 H 0 1 N N N N N N 22.683 24.711 44.098 -5.484 2.831 1.825 H3 HZ0 55
HZ0 H4 H4 H 0 1 N N N N N N 26.552 22.447 42.180 -0.607 2.914 2.573 H4 HZ0 56
HZ0 H5 H5 H 0 1 N N N N N N 25.674 22.409 46.124 0.753 0.794 -1.118 H5 HZ0 57
HZ0 H6 H6 H 0 1 N N N N N N 31.838 19.974 50.318 1.569 -6.076 -3.052 H6 HZ0 58
HZ0 H7 H7 H 0 1 N N N N N N 32.826 20.643 48.975 2.059 -6.504 -1.395 H7 HZ0 59
HZ0 H8 H8 H 0 1 N N N N N N 32.032 21.751 50.145 0.336 -6.291 -1.786 H8 HZ0 60
HZ0 H9 H9 H 0 1 N N N N N N 31.449 22.674 48.061 1.456 -5.114 0.319 H9 HZ0 61
HZ0 H10 H10 H 0 1 N N N N N N 28.537 21.881 47.278 -0.799 -4.296 0.794 H10 HZ0 62
HZ0 H12 H12 H 0 1 N N N N N N 29.631 24.122 49.004 -0.519 -3.087 -1.994 H12 HZ0 63
HZ0 H14 H14 H 0 1 N N N N N N 27.106 24.304 47.165 -2.997 -4.035 -0.294 H14 HZ0 64
HZ0 H083 H17 H 0 0 N N N N N N 30.209 25.286 46.081 -2.186 -0.763 -2.227 H083 HZ0 65
HZ0 H081 H18 H 0 0 N N N N N N 29.177 26.420 45.145 -1.583 -2.166 -3.141 H081 HZ0 66
HZ0 H082 H19 H 0 0 N N N N N N 30.208 27.038 46.480 -3.137 -1.419 -3.580 H082 HZ0 67
HZ0 H091 H20 H 0 0 N N N N N N 27.977 28.011 47.725 -5.018 -3.394 -1.056 H091 HZ0 68
HZ0 H17 H21 H 0 1 N N N N N N 26.704 26.811 48.133 -5.099 -2.786 -2.724 H17 HZ0 69
HZ0 H18 H22 H 0 1 N N N N N N 27.338 29.477 45.937 -7.057 -1.431 -2.277 H18 HZ0 70
HZ0 H142 H23 H 0 0 N N N N N N 27.543 31.686 42.941 -9.858 0.447 -2.646 H142 HZ0 71
HZ0 H141 H24 H 0 0 N N N N N N 28.176 30.637 44.254 -8.336 -0.161 -3.340 H141 HZ0 72
HZ0 H19 H25 H 0 1 N N N N N N 27.941 29.967 42.603 -9.070 -0.986 -1.944 H19 HZ0 73
HZ0 H20 H26 H 0 1 N N N N N N 25.901 25.483 45.829 -3.452 -0.868 -0.070 H20 HZ0 74
HZ0 H21 H27 H 0 1 N N N N N N 27.064 24.812 43.987 -2.843 2.675 2.825 H21 HZ0 75
HZ0 H22 H28 H 0 1 N N N N N N 27.119 25.041 42.206 -2.498 1.130 3.640 H22 HZ0 76
HZ0 H23 H29 H 0 1 N N N N N N 23.376 21.562 46.389 -1.388 1.888 -1.744 H23 HZ0 77
HZ0 H24 H30 H 0 1 N N N N N N 23.609 22.548 44.906 -0.533 3.436 -1.943 H24 HZ0 78
HZ0 H25 H31 H 0 1 N N N N N N 23.510 20.758 44.789 -0.168 2.072 -3.027 H25 HZ0 79
HZ0 H313 H32 H 0 0 N N N N N N 27.526 19.199 46.792 2.357 4.296 -0.369 H313 HZ0 80
HZ0 H311 H33 H 0 0 N N N N N N 27.506 19.882 45.131 2.777 4.293 -2.099 H311 HZ0 81
HZ0 H312 H34 H 0 0 N N N N N N 27.852 20.947 46.536 1.074 4.422 -1.597 H312 HZ0 82
HZ0 H26 H35 H 0 1 N N N N N N 23.119 20.125 46.742 4.150 3.071 -2.942 H26 HZ0 83
HZ0 H27 H36 H 0 1 N N N N N N 23.200 18.527 47.559 4.648 3.000 -1.234 H27 HZ0 84
HZ0 H28 H37 H 0 1 N N N N N N 23.550 21.312 48.769 5.469 0.684 -1.569 H28 HZ0 85
HZ0 H29 H38 H 0 1 N N N N N N 22.374 20.034 49.224 4.971 0.755 -3.277 H29 HZ0 86
HZ0 H30 H39 H 0 1 N N N N N N 24.330 16.687 52.995 7.691 0.627 -0.196 H30 HZ0 87
HZ0 H31 H40 H 0 1 N N N N N N 25.772 17.335 52.143 9.217 1.138 -0.955 H31 HZ0 88
HZ0 H32 H41 H 0 1 N N N N N N 24.786 18.413 53.189 8.787 1.733 0.667 H32 HZ0 89
HZ0 H33 H42 H 0 1 N N N N N N 27.113 24.719 41.592 -0.202 -0.567 4.846 H33 HZ0 90
HZ0 H34 H43 H 0 1 N N N N N N 28.465 24.554 40.420 -1.637 0.481 4.742 H34 HZ0 91
HZ0 H35 H44 H 0 1 N N N N N N 27.150 23.330 40.454 -1.342 -0.752 3.492 H35 HZ0 92
HZ0 H36 H45 H 0 1 N N N N N N 28.189 20.986 42.163 1.677 0.950 1.925 H36 HZ0 93
HZ0 H431 H46 H 0 0 N N N N N N 31.059 22.162 42.589 0.994 -1.413 3.650 H431 HZ0 94
HZ0 H442 H47 H 0 0 N N N N N N 31.924 19.942 41.879 2.484 -0.212 5.235 H442 HZ0 95
HZ0 H441 H48 H 0 0 N N N N N N 30.241 19.430 41.515 3.255 -1.698 4.629 H441 HZ0 96
HZ0 H443 H49 H 0 0 N N N N N N 30.990 20.777 40.592 3.739 -0.114 3.976 H443 HZ0 97
HZ0 H37 H50 H 0 1 N N N N N N 29.661 19.946 44.128 2.718 -0.723 1.319 H37 HZ0 98
HZ0 H461 H51 H 0 0 N N N N N N 30.991 22.627 44.712 1.115 -3.205 2.096 H461 HZ0 99
HZ0 H38 H52 H 0 1 N N N N N N 29.433 21.971 45.318 0.500 -1.844 1.127 H38 HZ0 100
HZ0 H39 H53 H 0 1 N N N N N N 30.273 19.905 47.438 2.357 -2.406 -1.755 H39 HZ0 101
HZ0 H40 H54 H 0 1 N N N N N N 32.510 19.876 47.268 3.812 -4.001 -0.269 H40 HZ0 102
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
HZ0 O41 C39 SING N N 1
HZ0 O41 C42 SING N N 2
HZ0 C40 C39 SING N N 3
HZ0 C44 C43 SING N N 4
HZ0 CL1 C15 SING N N 5
HZ0 C39 C42 SING N N 6
HZ0 C39 C24 SING N N 7
HZ0 C42 C43 SING N N 8
HZ0 O22 C21 DOUB N N 9
HZ0 C43 C45 SING N N 10
HZ0 C24 C23 SING N N 11
HZ0 C24 O25 SING N N 12
HZ0 C21 C23 SING N N 13
HZ0 C21 N19 SING N N 14
HZ0 O27 C26 DOUB N N 15
HZ0 C14 O13 SING N N 16
HZ0 C20 N19 SING N N 17
HZ0 N19 C17 SING N N 18
HZ0 C15 C17 DOUB Y N 19
HZ0 C15 C12 SING Y N 20
HZ0 O13 C12 SING N N 21
HZ0 C45 O52 SING N N 22
HZ0 C45 C46 SING N N 23
HZ0 O52 C50 SING N N 24
HZ0 O25 C26 SING N N 25
HZ0 C17 C18 SING Y N 26
HZ0 C26 C28 SING N N 27
HZ0 C12 C11 DOUB Y N 28
HZ0 C46 C47 SING N N 29
HZ0 C50 O51 DOUB N N 30
HZ0 C50 N49 SING N N 31
HZ0 C18 C10 DOUB Y N 32
HZ0 C29 C28 SING N N 33
HZ0 C11 C10 SING Y N 34
HZ0 C28 N30 SING N N 35
HZ0 C10 C09 SING N N 36
HZ0 C08 C07 SING N N 37
HZ0 C31 N30 SING N N 38
HZ0 N30 C32 SING N N 39
HZ0 N49 C47 SING N N 40
HZ0 C47 O48 SING N N 41
HZ0 C47 C03 SING N N 42
HZ0 C07 C09 SING N N 43
HZ0 C07 C06 DOUB N E 44
HZ0 C32 C34 SING N N 45
HZ0 C32 O33 DOUB N N 46
HZ0 C06 C05 SING N N 47
HZ0 C34 C35 SING N N 48
HZ0 C04 C03 SING N N 49
HZ0 C04 C05 DOUB N E 50
HZ0 C03 O02 SING N N 51
HZ0 O02 C01 SING N N 52
HZ0 C35 S36 SING N N 53
HZ0 S36 S37 SING N N 54
HZ0 S37 C38 SING N N 55
HZ0 C20 H1 SING N N 56
HZ0 C20 H2 SING N N 57
HZ0 C20 H3 SING N N 58
HZ0 C24 H4 SING N N 59
HZ0 C28 H5 SING N N 60
HZ0 C01 H6 SING N N 61
HZ0 C01 H7 SING N N 62
HZ0 C01 H8 SING N N 63
HZ0 C03 H9 SING N N 64
HZ0 C04 H10 SING N N 65
HZ0 C05 H12 SING N N 66
HZ0 C06 H14 SING N N 67
HZ0 C08 H083 SING N N 68
HZ0 C08 H081 SING N N 69
HZ0 C08 H082 SING N N 70
HZ0 C09 H091 SING N N 71
HZ0 C09 H17 SING N N 72
HZ0 C11 H18 SING N N 73
HZ0 C14 H142 SING N N 74
HZ0 C14 H141 SING N N 75
HZ0 C14 H19 SING N N 76
HZ0 C18 H20 SING N N 77
HZ0 C23 H21 SING N N 78
HZ0 C23 H22 SING N N 79
HZ0 C29 H23 SING N N 80
HZ0 C29 H24 SING N N 81
HZ0 C29 H25 SING N N 82
HZ0 C31 H313 SING N N 83
HZ0 C31 H311 SING N N 84
HZ0 C31 H312 SING N N 85
HZ0 C34 H26 SING N N 86
HZ0 C34 H27 SING N N 87
HZ0 C35 H28 SING N N 88
HZ0 C35 H29 SING N N 89
HZ0 C38 H30 SING N N 90
HZ0 C38 H31 SING N N 91
HZ0 C38 H32 SING N N 92
HZ0 C40 H33 SING N N 93
HZ0 C40 H34 SING N N 94
HZ0 C40 H35 SING N N 95
HZ0 C42 H36 SING N N 96
HZ0 C43 H431 SING N N 97
HZ0 C44 H442 SING N N 98
HZ0 C44 H441 SING N N 99
HZ0 C44 H443 SING N N 100
HZ0 C45 H37 SING N N 101
HZ0 C46 H461 SING N N 102
HZ0 C46 H38 SING N N 103
HZ0 O48 H39 SING N N 104
HZ0 N49 H40 SING N N 105
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
HZ0 InChI InChI 1.03 InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22-,26+,27-,28+,32+,35?,36+/m1/s1
HZ0 InChIKey InChI 1.03 ZLUUPZXOPGORNG-YXIMMCLRSA-N
HZ0 SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4
HZ0 SMILES CACTVS 3.385 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
HZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1[C@@H]2C[C@]([C@@H](C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@@]4([C@H]1O4)C)OC(=O)[C@@H](C)N(C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O
HZ0 SMILES "OpenEye OEToolkits" 2.0.7 CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HZ0 'Create component' 2021-02-25 PDBJ
HZ0 'Initial release' 2021-07-07 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
HZ0 C10 C 4.094 4.490 1
HZ0 C15 C 6.731 3.061 2
HZ0 C17 C 5.452 2.281 3
HZ0 C20 C 6.551 -0.144 4
HZ0 C21 C 3.772 0.045 5
HZ0 C24 C 2.248 -2.534 6
HZ0 C26 C -1.290 -3.147 7
HZ0 C28 C -2.752 -2.323 8
HZ0 C01 C -5.048 3.322 9
HZ0 O02 O -4.399 1.969 10
HZ0 C03 C -2.874 1.807 11
HZ0 C04 C -1.895 2.941 12
HZ0 C05 C -0.610 2.288 13
HZ0 C06 C 0.793 2.699 14
HZ0 C07 C 1.539 3.955 15
HZ0 C08 C 0.956 5.351 16
HZ0 C09 C 2.960 3.649 17
HZ0 C11 C 5.374 5.274 18
HZ0 C12 C 6.689 4.558 19
HZ0 O13 O 7.959 5.358 20
HZ0 C14 C 7.891 6.863 21
HZ0 CL1 Cl 8.052 2.353 22
HZ0 C18 C 4.136 2.991 23
HZ0 N19 N 5.320 0.726 24
HZ0 O22 O 2.572 0.930 25
HZ0 C23 C 3.600 -1.512 26
HZ0 O25 O 0.660 -2.170 27
HZ0 O27 O -1.661 -4.530 28
HZ0 C29 C -2.905 -0.908 29
HZ0 N30 N -4.106 -3.146 30
HZ0 C31 C -4.078 -4.647 31
HZ0 C32 C -5.493 -2.392 32
HZ0 O33 O -5.523 -0.891 33
HZ0 C34 C -6.837 -3.173 34
HZ0 C35 C -8.184 -2.406 35
HZ0 S36 S -9.525 -3.152 36
HZ0 S37 S -10.838 -2.376 37
HZ0 C38 C -12.162 -3.106 38
HZ0 C39 C 2.575 -3.623 39
HZ0 C40 C 4.064 -3.438 40
HZ0 O41 O 2.519 -5.122 41
HZ0 C42 C 1.253 -4.320 42
HZ0 C43 C 0.007 -3.717 43
HZ0 C44 C -0.688 -4.901 44
HZ0 C45 C -0.579 -1.628 45
HZ0 C46 C -1.969 -1.083 46
HZ0 C47 C -2.193 0.391 47
HZ0 O48 O -3.633 -0.026 48
HZ0 N49 N -1.023 1.318 49
HZ0 C50 C 0.369 0.777 50
HZ0 O51 O 1.540 1.713 51
HZ0 O52 O 0.590 -0.696 52
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
HZ0 O41 C39 SINGLE NONE 1
HZ0 O41 C42 SINGLE NONE 2
HZ0 C39 C40 SINGLE BEGINDASH 3
HZ0 C43 C44 SINGLE BEGINDASH 4
HZ0 CL1 C15 SINGLE NONE 5
HZ0 C39 C42 SINGLE NONE 6
HZ0 C39 C24 SINGLE NONE 7
HZ0 C42 C43 SINGLE NONE 8
HZ0 O22 C21 DOUBLE NONE 9
HZ0 C43 C45 SINGLE NONE 10
HZ0 C24 C23 SINGLE NONE 11
HZ0 C24 O25 SINGLE BEGINWEDGE 12
HZ0 C21 C23 SINGLE NONE 13
HZ0 C21 N19 SINGLE NONE 14
HZ0 O27 C26 DOUBLE NONE 15
HZ0 C14 O13 SINGLE NONE 16
HZ0 C20 N19 SINGLE NONE 17
HZ0 N19 C17 SINGLE NONE 18
HZ0 C15 C17 DOUBLE NONE 19
HZ0 C15 C12 SINGLE NONE 20
HZ0 O13 C12 SINGLE NONE 21
HZ0 C45 O52 SINGLE NONE 22
HZ0 C45 C46 SINGLE NONE 23
HZ0 O52 C50 SINGLE NONE 24
HZ0 O25 C26 SINGLE NONE 25
HZ0 C17 C18 SINGLE NONE 26
HZ0 C26 C28 SINGLE NONE 27
HZ0 C12 C11 DOUBLE NONE 28
HZ0 C46 C47 SINGLE NONE 29
HZ0 C50 O51 DOUBLE NONE 30
HZ0 C50 N49 SINGLE NONE 31
HZ0 C18 C10 DOUBLE NONE 32
HZ0 C28 C29 SINGLE BEGINDASH 33
HZ0 C11 C10 SINGLE NONE 34
HZ0 C28 N30 SINGLE NONE 35
HZ0 C10 C09 SINGLE NONE 36
HZ0 C08 C07 SINGLE ENDUPRIGHT 37
HZ0 C31 N30 SINGLE NONE 38
HZ0 N30 C32 SINGLE NONE 39
HZ0 N49 C47 SINGLE NONE 40
HZ0 C47 O48 SINGLE BEGINWEDGE 41
HZ0 C47 C03 SINGLE NONE 42
HZ0 C07 C09 SINGLE ENDUPRIGHT 43
HZ0 C07 C06 DOUBLE NONE 44
HZ0 C32 C34 SINGLE NONE 45
HZ0 C32 O33 DOUBLE NONE 46
HZ0 C06 C05 SINGLE ENDDOWNRIGHT 47
HZ0 C34 C35 SINGLE NONE 48
HZ0 C04 C03 SINGLE ENDDOWNRIGHT 49
HZ0 C04 C05 DOUBLE NONE 50
HZ0 C03 O02 SINGLE BEGINDASH 51
HZ0 O02 C01 SINGLE NONE 52
HZ0 C35 S36 SINGLE NONE 53
HZ0 S36 S37 SINGLE NONE 54
HZ0 S37 C38 SINGLE NONE 55
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
HZ0 MurckoScaffold S1 scaffold 'O=C1CCC2O[C@H]2C[C@@H]2CC(C/C=C/C=C/Cc3cccc(c3)N1)NC(=O)O2' InChI=1S/C22H26N2O4/c25-21-11-10-19-20(28-19)14-18-13-17(24-22(26)27-18)8-4-2-1-3-6-15-7-5-9-16(12-15)23-21/h1-5,7,9,12,17-20H,6,8,10-11,13-14H2,(H,23,25)(H,24,26)/b3-1+,4-2+/t17-,18-,19-,20-/m0/s1 XNVDWROOUCVBDM-GJSJXOBASA-N
HZ0 amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
HZ0 peptide F2 fragment NCC=O InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2 LYIIBVSRGJSHAV-UHFFFAOYSA-N
HZ0 phenyl F3 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
HZ0 C10 S1 1
HZ0 C15 S1 1
HZ0 C17 S1 1
HZ0 C21 S1 1
HZ0 C24 S1 1
HZ0 C03 S1 1
HZ0 C04 S1 1
HZ0 C05 S1 1
HZ0 C06 S1 1
HZ0 C07 S1 1
HZ0 C09 S1 1
HZ0 C11 S1 1
HZ0 C12 S1 1
HZ0 C18 S1 1
HZ0 N19 S1 1
HZ0 O22 S1 1
HZ0 C23 S1 1
HZ0 C39 S1 1
HZ0 O41 S1 1
HZ0 C42 S1 1
HZ0 C43 S1 1
HZ0 C45 S1 1
HZ0 C46 S1 1
HZ0 C47 S1 1
HZ0 N49 S1 1
HZ0 C50 S1 1
HZ0 O51 S1 1
HZ0 O52 S1 1
HZ0 N19 F1 1
HZ0 C21 F1 1
HZ0 O22 F1 1
HZ0 C23 F1 1
HZ0 N30 F1 2
HZ0 C32 F1 2
HZ0 O33 F1 2
HZ0 C34 F1 2
HZ0 O27 F2 1
HZ0 C26 F2 1
HZ0 C28 F2 1
HZ0 N30 F2 1
HZ0 C10 F3 1
HZ0 C18 F3 1
HZ0 C17 F3 1
HZ0 C15 F3 1
HZ0 C12 F3 1
HZ0 C11 F3 1
#
_pdbe_chem_comp_rdkit_properties.comp_id HZ0
_pdbe_chem_comp_rdkit_properties.exactmw 783.263
_pdbe_chem_comp_rdkit_properties.amw 784.394
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 13
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 19
_pdbe_chem_comp_rdkit_properties.NumHBD 2
_pdbe_chem_comp_rdkit_properties.NumHBA 12
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 52
_pdbe_chem_comp_rdkit_properties.NumAtoms 102
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 3
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.611
_pdbe_chem_comp_rdkit_properties.NumRings 4
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 4
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 8
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 388.403
_pdbe_chem_comp_rdkit_properties.tpsa 156.470
_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.018
_pdbe_chem_comp_rdkit_properties.CrippenMR 199.844
_pdbe_chem_comp_rdkit_properties.chi0v 27.008
_pdbe_chem_comp_rdkit_properties.chi1v 15.142
_pdbe_chem_comp_rdkit_properties.chi2v 6.865
_pdbe_chem_comp_rdkit_properties.chi3v 6.865
_pdbe_chem_comp_rdkit_properties.chi4v 4.081
_pdbe_chem_comp_rdkit_properties.chi0n 74.619
_pdbe_chem_comp_rdkit_properties.chi1n 37.470
_pdbe_chem_comp_rdkit_properties.chi2n 5.746
_pdbe_chem_comp_rdkit_properties.chi3n 5.746
_pdbe_chem_comp_rdkit_properties.chi4n 3.443
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.950
_pdbe_chem_comp_rdkit_properties.kappa1 10.874
_pdbe_chem_comp_rdkit_properties.kappa2 17.461
_pdbe_chem_comp_rdkit_properties.kappa3 9.396
_pdbe_chem_comp_rdkit_properties.Phi 3.651
#
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
HZ0 C10 -2.839 3.976 -0.899 ETKDGv3 1
HZ0 C15 -0.640 3.783 -2.678 ETKDGv3 2
HZ0 C17 -0.470 3.547 -1.364 ETKDGv3 3
HZ0 C20 1.872 3.870 -0.566 ETKDGv3 4
HZ0 C21 0.741 1.632 -0.353 ETKDGv3 5
HZ0 C24 0.485 -0.709 -1.268 ETKDGv3 6
HZ0 C26 2.730 -1.158 -2.250 ETKDGv3 7
HZ0 C28 3.945 -0.598 -2.941 ETKDGv3 8
HZ0 C01 -3.011 0.340 5.383 ETKDGv3 9
HZ0 O02 -3.373 -0.595 4.389 ETKDGv3 10
HZ0 C03 -2.387 -0.651 3.369 ETKDGv3 11
HZ0 C04 -2.647 0.433 2.347 ETKDGv3 12
HZ0 C05 -3.832 0.606 1.752 ETKDGv3 13
HZ0 C06 -4.042 1.703 0.791 ETKDGv3 14
HZ0 C07 -3.973 3.007 1.124 ETKDGv3 15
HZ0 C08 -3.818 3.447 2.560 ETKDGv3 16
HZ0 C09 -4.030 4.055 0.031 ETKDGv3 17
HZ0 C11 -3.015 4.270 -2.342 ETKDGv3 18
HZ0 C12 -1.971 4.191 -3.193 ETKDGv3 19
HZ0 O13 -2.096 4.468 -4.565 ETKDGv3 20
HZ0 C14 -3.305 4.859 -5.209 ETKDGv3 21
HZ0 CL1 0.674 3.510 -3.818 ETKDGv3 22
HZ0 C18 -1.608 3.700 -0.437 ETKDGv3 23
HZ0 N19 0.751 2.980 -0.866 ETKDGv3 24
HZ0 O22 1.530 1.309 0.576 ETKDGv3 25
HZ0 C23 -0.225 0.603 -0.894 ETKDGv3 26
HZ0 O25 1.551 -0.407 -2.169 ETKDGv3 27
HZ0 O27 2.798 -2.303 -1.726 ETKDGv3 28
HZ0 C29 3.726 0.832 -3.453 ETKDGv3 29
HZ0 N30 5.117 -0.660 -2.047 ETKDGv3 30
HZ0 C31 6.296 -1.413 -2.484 ETKDGv3 31
HZ0 C32 5.040 -0.179 -0.687 ETKDGv3 32
HZ0 O33 4.477 0.923 -0.445 ETKDGv3 33
HZ0 C34 5.654 -0.964 0.446 ETKDGv3 34
HZ0 C35 4.853 -0.863 1.752 ETKDGv3 35
HZ0 S36 3.129 -1.441 1.555 ETKDGv3 36
HZ0 S37 3.621 -3.519 1.559 ETKDGv3 37
HZ0 C38 3.195 -3.718 3.314 ETKDGv3 38
HZ0 C39 -0.500 -1.726 -1.916 ETKDGv3 39
HZ0 C40 -1.459 -1.228 -3.004 ETKDGv3 40
HZ0 O41 0.169 -2.884 -2.361 ETKDGv3 41
HZ0 C42 -0.786 -3.086 -1.343 ETKDGv3 42
HZ0 C43 -0.103 -3.655 -0.078 ETKDGv3 43
HZ0 C44 0.299 -5.113 -0.355 ETKDGv3 44
HZ0 C45 -1.060 -3.584 1.135 ETKDGv3 45
HZ0 C46 -1.417 -2.134 1.521 ETKDGv3 46
HZ0 C47 -2.363 -2.081 2.759 ETKDGv3 47
HZ0 O48 -3.671 -2.426 2.365 ETKDGv3 48
HZ0 N49 -1.907 -3.014 3.806 ETKDGv3 49
HZ0 C50 -0.956 -4.050 3.545 ETKDGv3 50
HZ0 O51 -0.542 -4.781 4.483 ETKDGv3 51
HZ0 O52 -0.464 -4.235 2.255 ETKDGv3 52
HZ0 H1 1.869 4.747 -1.249 ETKDGv3 53
HZ0 H2 2.833 3.332 -0.700 ETKDGv3 54
HZ0 H3 1.793 4.229 0.482 ETKDGv3 55
HZ0 H4 0.908 -1.097 -0.327 ETKDGv3 56
HZ0 H5 4.123 -1.235 -3.837 ETKDGv3 57
HZ0 H6 -3.845 0.428 6.108 ETKDGv3 58
HZ0 H7 -2.113 -0.006 5.941 ETKDGv3 59
HZ0 H8 -2.833 1.350 4.950 ETKDGv3 60
HZ0 H9 -1.361 -0.477 3.780 ETKDGv3 61
HZ0 H10 -1.837 1.120 2.129 ETKDGv3 62
HZ0 H12 -4.640 -0.093 1.918 ETKDGv3 63
HZ0 H14 -4.243 1.425 -0.237 ETKDGv3 64
HZ0 H083 -4.599 2.972 3.190 ETKDGv3 65
HZ0 H081 -3.923 4.547 2.661 ETKDGv3 66
HZ0 H082 -2.815 3.168 2.941 ETKDGv3 67
HZ0 H091 -4.062 5.078 0.461 ETKDGv3 68
HZ0 H17 -4.973 3.916 -0.542 ETKDGv3 69
HZ0 H18 -3.998 4.551 -2.694 ETKDGv3 70
HZ0 H142 -3.107 5.011 -6.289 ETKDGv3 71
HZ0 H141 -3.676 5.813 -4.778 ETKDGv3 72
HZ0 H19 -4.072 4.064 -5.097 ETKDGv3 73
HZ0 H20 -1.436 3.527 0.618 ETKDGv3 74
HZ0 H21 -1.006 0.410 -0.132 ETKDGv3 75
HZ0 H22 -0.724 1.012 -1.794 ETKDGv3 76
HZ0 H23 4.665 1.221 -3.899 ETKDGv3 77
HZ0 H24 2.939 0.836 -4.238 ETKDGv3 78
HZ0 H25 3.407 1.513 -2.637 ETKDGv3 79
HZ0 H313 6.129 -2.498 -2.318 ETKDGv3 80
HZ0 H311 7.199 -1.088 -1.924 ETKDGv3 81
HZ0 H312 6.489 -1.234 -3.563 ETKDGv3 82
HZ0 H26 5.737 -2.033 0.160 ETKDGv3 83
HZ0 H27 6.681 -0.581 0.624 ETKDGv3 84
HZ0 H28 5.358 -1.454 2.545 ETKDGv3 85
HZ0 H29 4.831 0.194 2.092 ETKDGv3 86
HZ0 H30 2.133 -3.441 3.479 ETKDGv3 87
HZ0 H31 3.851 -3.079 3.940 ETKDGv3 88
HZ0 H32 3.340 -4.779 3.605 ETKDGv3 89
HZ0 H33 -2.297 -0.671 -2.535 ETKDGv3 90
HZ0 H34 -1.888 -2.069 -3.591 ETKDGv3 91
HZ0 H35 -0.920 -0.558 -3.707 ETKDGv3 92
HZ0 H36 -1.670 -3.632 -1.740 ETKDGv3 93
HZ0 H431 0.835 -3.126 0.172 ETKDGv3 94
HZ0 H442 0.973 -5.166 -1.236 ETKDGv3 95
HZ0 H441 0.851 -5.538 0.511 ETKDGv3 96
HZ0 H443 -0.598 -5.738 -0.553 ETKDGv3 97
HZ0 H37 -1.996 -4.126 0.873 ETKDGv3 98
HZ0 H461 -0.475 -1.586 1.746 ETKDGv3 99
HZ0 H38 -1.917 -1.637 0.664 ETKDGv3 100
HZ0 H39 -3.709 -3.410 2.245 ETKDGv3 101
HZ0 H40 -2.356 -2.983 4.749 ETKDGv3 102
#