data_BKL
#
_chem_comp.id BKL
_chem_comp.name
(1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C28 H37 Cl N2 O8"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2019-02-13
_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 565.055
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code BKL
_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 6J8Z
_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
BKL C10 C1 C 0 1 N N N N N N 26.350 -24.727 -42.615 -1.022 -3.166 -0.747 C10 BKL 1
BKL C13 C2 C 0 1 N N N N N N 29.372 -24.120 -43.663 1.554 -4.841 -0.782 C13 BKL 2
BKL C15 C3 C 0 1 N N S N N N 30.297 -21.111 -42.702 3.341 -2.333 -1.064 C15 BKL 3
BKL C21 C4 C 0 1 N N S N N N 30.161 -20.590 -46.566 3.844 1.227 0.133 C21 BKL 4
BKL C22 C5 C 0 1 N N R N N N 30.572 -21.910 -47.438 3.720 2.613 -0.521 C22 BKL 5
BKL C24 C6 C 0 1 N N N N N N 30.096 -24.438 -47.327 1.274 2.955 -0.320 C24 BKL 6
BKL C26 C7 C 0 1 N N N N N N 28.046 -25.878 -47.635 -1.166 3.200 -0.189 C26 BKL 7
BKL C28 C8 C 0 1 N N N N N N 27.247 -24.810 -48.350 -1.091 3.431 1.295 C28 BKL 8
BKL C01 C9 C 0 1 Y N N N N N 25.130 -28.156 -43.821 -4.826 -0.241 0.179 C01 BKL 9
BKL C02 C10 C 0 1 Y N N N N N 25.899 -29.139 -44.455 -5.426 1.012 0.097 C02 BKL 10
BKL C03 C11 C 0 1 Y N N N N N 26.624 -28.840 -45.619 -4.678 2.128 -0.245 C03 BKL 11
BKL C04 C12 C 0 1 Y N N N N N 26.571 -27.547 -46.162 -3.315 1.999 -0.465 C04 BKL 12
BKL C05 C13 C 0 1 Y N N N N N 25.788 -26.582 -45.513 -2.715 0.766 -0.326 C05 BKL 13
BKL C06 C14 C 0 1 Y N N N N N 25.051 -26.863 -44.341 -3.454 -0.369 -0.007 C06 BKL 14
BKL N07 N1 N 0 1 N N N N N N 24.287 -25.791 -43.748 -2.801 -1.615 0.089 N07 BKL 15
BKL C08 C15 C 0 1 N N N N N N 24.839 -24.761 -42.905 -1.754 -1.844 -0.748 C08 BKL 16
BKL O09 O1 O 0 1 N N N N N N 24.106 -23.903 -42.452 -1.408 -0.988 -1.545 O09 BKL 17
BKL C11 C16 C 0 1 N N S N N N 26.947 -23.351 -42.975 -0.143 -3.329 0.480 C11 BKL 18
BKL C12 C17 C 0 1 N N R N N N 28.473 -23.176 -42.870 1.312 -3.611 0.088 C12 BKL 19
BKL C14 C18 C 0 1 N N S N N N 28.928 -21.773 -42.403 2.212 -2.391 -0.040 C14 BKL 20
BKL C16 C19 C 0 1 N N R N N N 30.761 -21.337 -44.177 4.213 -1.095 -0.775 C16 BKL 21
BKL O17 O2 O 0 1 N N N N N N 31.904 -20.524 -44.259 4.870 -1.291 0.496 O17 BKL 22
BKL C18 C20 C 0 1 N N N N N N 32.213 -19.808 -45.375 5.611 -0.259 0.934 C18 BKL 23
BKL O19 O3 O 0 1 N N N N N N 33.355 -19.391 -45.440 6.579 -0.417 1.642 O19 BKL 24
BKL N20 N2 N 0 1 N N N N N N 31.228 -19.592 -46.355 5.185 0.978 0.616 N20 BKL 25
BKL C23 C21 C 0 1 N N N N N N 29.728 -23.144 -47.179 2.327 2.722 -1.101 C23 BKL 26
BKL C25 C22 C 0 1 N N N N N N 29.223 -25.593 -47.028 -0.073 3.003 -0.908 C25 BKL 27
BKL C27 C23 C 0 1 N N N N N N 27.354 -27.220 -47.429 -2.513 3.209 -0.875 C27 BKL 28
BKL O29 O4 O 0 1 N N N N N N 30.533 -21.457 -48.787 3.922 3.634 0.456 O29 BKL 29
BKL C30 C24 C 0 1 N N N N N N 31.552 -20.614 -49.296 4.454 4.849 -0.075 C30 BKL 30
BKL C31 C25 C 0 1 N N N N N N 29.633 -20.914 -45.127 3.387 0.158 -0.831 C31 BKL 31
BKL O32 O5 O 0 1 N N N N N N 29.153 -20.005 -47.352 2.964 1.234 1.279 O32 BKL 32
BKL C33 C26 C 0 1 N N N N N N 31.349 -21.491 -41.639 2.774 -2.217 -2.481 C33 BKL 33
BKL O34 O6 O 0 1 N N N N N N 28.949 -22.930 -41.555 2.325 -3.292 1.060 O34 BKL 34
BKL O35 O7 O 0 1 N N N N N N 26.634 -23.131 -44.332 -0.181 -2.145 1.280 O35 BKL 35
BKL C36 C27 C 0 1 N N N N N N 22.826 -25.747 -43.990 -3.200 -2.620 1.085 C36 BKL 36
BKL O37 O8 O 0 1 N N N N N N 25.977 -30.428 -43.937 -6.758 1.132 0.331 O37 BKL 37
BKL C38 C28 C 0 1 N N N N N N 24.797 -31.242 -43.940 -7.320 2.442 0.233 C38 BKL 38
BKL CL3 CL1 CL 0 0 N N N N N N 24.274 -28.570 -42.407 -5.833 -1.611 0.524 CL3 BKL 39
BKL H101 H1 H 0 0 N N N N N N 26.849 -25.504 -43.212 -1.734 -3.990 -0.811 H101 BKL 40
BKL H102 H2 H 0 0 N N N N N N 26.516 -24.923 -41.546 -0.396 -3.200 -1.650 H102 BKL 41
BKL H132 H3 H 0 0 N N N N N N 30.426 -23.864 -43.480 1.418 -4.576 -1.831 H132 BKL 42
BKL H133 H4 H 0 0 N N N N N N 29.186 -25.157 -43.345 2.570 -5.202 -0.627 H133 BKL 43
BKL H131 H5 H 0 0 N N N N N N 29.152 -24.021 -44.736 0.845 -5.624 -0.511 H131 BKL 44
BKL H151 H6 H 0 0 N N N N N N 30.138 -20.027 -42.600 3.961 -3.228 -0.993 H151 BKL 45
BKL H221 H7 H 0 0 N N N N N N 31.611 -22.151 -47.170 4.456 2.707 -1.318 H221 BKL 46
BKL H241 H8 H 0 0 N N N N N N 31.094 -24.640 -47.688 1.423 3.114 0.738 H241 BKL 47
BKL H282 H10 H 0 0 N N N N N N 27.852 -23.895 -48.436 -1.162 2.477 1.816 H282 BKL 48
BKL H283 H11 H 0 0 N N N N N N 26.976 -25.166 -49.355 -0.142 3.909 1.541 H283 BKL 49
BKL H281 H12 H 0 0 N N N N N N 26.332 -24.592 -47.779 -1.913 4.076 1.605 H281 BKL 50
BKL H031 H13 H 0 0 N N N N N N 27.221 -29.603 -46.096 -5.151 3.093 -0.342 H031 BKL 51
BKL H051 H14 H 0 0 N N N N N N 25.747 -25.585 -45.925 -1.644 0.682 -0.443 H051 BKL 52
BKL H111 H15 H 0 0 N N N N N N 26.465 -22.588 -42.346 -0.507 -4.170 1.078 H111 BKL 53
BKL H141 H16 H 0 0 N N N N N N 28.106 -21.060 -42.239 1.707 -1.432 0.153 H141 BKL 54
BKL H161 H17 H 0 0 N N N N N N 31.002 -22.400 -44.329 4.987 -1.069 -1.560 H161 BKL 55
BKL H201 H18 H 0 0 N N N N N N 31.250 -18.761 -46.910 5.800 1.716 0.712 H201 BKL 56
BKL H231 H19 H 0 0 N N N N N N 28.718 -22.970 -46.838 2.205 2.609 -2.166 H231 BKL 57
BKL H251 H20 H 0 0 N N N N N N 29.554 -26.271 -46.255 -0.169 2.874 -1.985 H251 BKL 58
BKL H272 H22 H 0 0 N N N N N N 26.646 -27.331 -48.264 -3.057 4.110 -0.588 H272 BKL 59
BKL H271 H23 H 0 0 N N N N N N 28.140 -27.986 -47.510 -2.369 3.203 -1.955 H271 BKL 60
BKL H301 H24 H 0 0 N N N N N N 31.341 -20.378 -50.349 4.579 5.574 0.730 H301 BKL 61
BKL H302 H25 H 0 0 N N N N N N 31.584 -19.683 -48.711 5.421 4.651 -0.538 H302 BKL 62
BKL H303 H26 H 0 0 N N N N N N 32.522 -21.127 -49.223 3.769 5.250 -0.822 H303 BKL 63
BKL H312 H27 H 0 0 N N N N N N 29.144 -20.017 -44.719 2.341 -0.067 -0.625 H312 BKL 64
BKL H311 H28 H 0 0 N N N N N N 28.901 -21.732 -45.194 3.441 0.568 -1.846 H311 BKL 65
BKL H321 H29 H 0 0 N N N N N N 28.838 -19.215 -46.928 3.180 1.910 1.937 H321 BKL 66
BKL H333 H30 H 0 0 N N N N N N 30.942 -21.301 -40.635 2.177 -1.308 -2.560 H333 BKL 67
BKL H332 H31 H 0 0 N N N N N N 31.601 -22.557 -41.737 3.593 -2.177 -3.198 H332 BKL 68
BKL H331 H32 H 0 0 N N N N N N 32.255 -20.885 -41.787 2.147 -3.082 -2.694 H331 BKL 69
BKL H351 H33 H 0 0 N N N N N N 25.698 -23.226 -44.461 -1.069 -1.896 1.571 H351 BKL 70
BKL H362 H34 H 0 0 N N N N N N 22.394 -24.877 -43.474 -3.966 -3.269 0.659 H362 BKL 71
BKL H363 H35 H 0 0 N N N N N N 22.636 -25.664 -45.070 -2.333 -3.217 1.366 H363 BKL 72
BKL H361 H36 H 0 0 N N N N N N 22.363 -26.668 -43.606 -3.598 -2.119 1.967 H361 BKL 73
BKL H381 H37 H 0 0 N N N N N N 25.027 -32.224 -43.500 -6.835 3.100 0.955 H381 BKL 74
BKL H383 H38 H 0 0 N N N N N N 24.011 -30.750 -43.348 -7.163 2.830 -0.774 H383 BKL 75
BKL H382 H39 H 0 0 N N N N N N 24.447 -31.377 -44.974 -8.388 2.396 0.443 H382 BKL 76
#
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
BKL C30 O29 SING N N 1
BKL O29 C22 SING N N 2
BKL C28 C26 SING N N 3
BKL C26 C27 SING N N 4
BKL C26 C25 DOUB N E 5
BKL C22 C23 SING N N 6
BKL C22 C21 SING N N 7
BKL C27 C04 SING N N 8
BKL O32 C21 SING N N 9
BKL C24 C23 DOUB N E 10
BKL C24 C25 SING N N 11
BKL C21 N20 SING N N 12
BKL C21 C31 SING N N 13
BKL N20 C18 SING N N 14
BKL C04 C03 DOUB Y N 15
BKL C04 C05 SING Y N 16
BKL C03 C02 SING Y N 17
BKL C05 C06 DOUB Y N 18
BKL O19 C18 DOUB N N 19
BKL C18 O17 SING N N 20
BKL C31 C16 SING N N 21
BKL C02 O37 SING N N 22
BKL C02 C01 DOUB Y N 23
BKL C06 C01 SING Y N 24
BKL C06 N07 SING N N 25
BKL O35 C11 SING N N 26
BKL O17 C16 SING N N 27
BKL C16 C15 SING N N 28
BKL C36 N07 SING N N 29
BKL C38 O37 SING N N 30
BKL C01 CL3 SING N N 31
BKL N07 C08 SING N N 32
BKL C13 C12 SING N N 33
BKL C11 C12 SING N N 34
BKL C11 C10 SING N N 35
BKL C08 C10 SING N N 36
BKL C08 O09 DOUB N N 37
BKL C12 C14 SING N N 38
BKL C12 O34 SING N N 39
BKL C15 C14 SING N N 40
BKL C15 C33 SING N N 41
BKL C14 O34 SING N N 42
BKL C10 H101 SING N N 43
BKL C10 H102 SING N N 44
BKL C13 H132 SING N N 45
BKL C13 H133 SING N N 46
BKL C13 H131 SING N N 47
BKL C15 H151 SING N N 48
BKL C22 H221 SING N N 49
BKL C24 H241 SING N N 50
BKL C28 H282 SING N N 51
BKL C28 H283 SING N N 52
BKL C28 H281 SING N N 53
BKL C03 H031 SING N N 54
BKL C05 H051 SING N N 55
BKL C11 H111 SING N N 56
BKL C14 H141 SING N N 57
BKL C16 H161 SING N N 58
BKL N20 H201 SING N N 59
BKL C23 H231 SING N N 60
BKL C25 H251 SING N N 61
BKL C27 H272 SING N N 62
BKL C27 H271 SING N N 63
BKL C30 H301 SING N N 64
BKL C30 H302 SING N N 65
BKL C30 H303 SING N N 66
BKL C31 H312 SING N N 67
BKL C31 H311 SING N N 68
BKL O32 H321 SING N N 69
BKL C33 H333 SING N N 70
BKL C33 H332 SING N N 71
BKL C33 H331 SING N N 72
BKL O35 H351 SING N N 73
BKL C36 H362 SING N N 74
BKL C36 H363 SING N N 75
BKL C36 H361 SING N N 76
BKL C38 H381 SING N N 77
BKL C38 H383 SING N N 78
BKL C38 H382 SING N N 79
#
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
BKL SMILES ACDLabs 12.01 C2C(N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(C4(NC(OC(C(C3C(C)(C2O)O3)C)C4)=O)O)OC)C)C)=O
BKL InChI InChI 1.03 InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21-,22+,25-,27-,28-/m0/s1
BKL InChIKey InChI 1.03 QWPXBEHQFHACTK-PVEDLESJSA-N
BKL 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](O)[C@]3(C)O[C@H]3[C@@H](C)[C@H]4C[C@@]1(O)NC(=O)O4
BKL SMILES CACTVS 3.385 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
BKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1[C@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)O)C)\C)OC)(NC(=O)O2)O
BKL SMILES "OpenEye OEToolkits" 2.0.6 CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)O)C)C)OC)(NC(=O)O2)O
#
_pdbx_chem_comp_identifier.comp_id BKL
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program ACDLabs
_pdbx_chem_comp_identifier.program_version 12.01
_pdbx_chem_comp_identifier.identifier
(1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BKL 'Create component' 2019-02-13 PDBJ
BKL '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
BKL C10 C 10.792 -4.640 1
BKL C13 C 9.667 -1.696 2
BKL C15 C 13.280 -0.030 3
BKL C21 C 11.981 3.720 4
BKL C22 C 10.682 4.470 5
BKL C24 C 7.883 3.720 6
BKL C26 C 5.633 2.421 7
BKL C28 C 4.573 3.482 8
BKL C01 C 6.920 -2.856 9
BKL C02 C 5.598 -2.099 10
BKL C03 C 5.604 -0.576 11
BKL C04 C 6.932 0.171 12
BKL C05 C 6.932 -1.329 13
BKL C06 C 8.231 -2.079 14
BKL N07 N 8.231 -3.579 15
BKL C08 C 9.292 -4.640 16
BKL O09 O 8.718 -6.026 17
BKL C11 C 11.542 -3.341 18
BKL C12 C 11.154 -1.892 19
BKL C14 C 11.904 -0.593 20
BKL C16 C 13.280 1.470 21
BKL O17 O 14.579 2.220 22
BKL C18 C 14.579 3.720 23
BKL O19 O 15.878 4.470 24
BKL N20 N 13.280 4.470 25
BKL C23 C 9.383 3.720 26
BKL C25 C 7.133 2.421 27
BKL C27 C 5.633 0.921 28
BKL O29 O 10.048 5.830 29
BKL C30 C 8.554 5.960 30
BKL C31 C 11.981 2.220 31
BKL O32 O 11.981 5.220 32
BKL C33 C 14.697 -0.524 33
BKL O34 O 12.654 -1.892 34
BKL O35 O 12.455 -4.531 35
BKL C36 C 7.539 -4.910 36
BKL O37 O 4.299 -2.849 37
BKL C38 C 3.000 -2.099 38
BKL CL3 Cl 5.965 -4.013 39
#
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
BKL C30 O29 SINGLE NONE 1
BKL C22 O29 SINGLE BEGINWEDGE 2
BKL C28 C26 SINGLE ENDDOWNRIGHT 3
BKL C26 C27 SINGLE ENDDOWNRIGHT 4
BKL C26 C25 DOUBLE NONE 5
BKL C22 C23 SINGLE ENDDOWNRIGHT 6
BKL C22 C21 SINGLE NONE 7
BKL C27 C04 SINGLE NONE 8
BKL C21 O32 SINGLE BEGINWEDGE 9
BKL C24 C23 DOUBLE NONE 10
BKL C24 C25 SINGLE ENDDOWNRIGHT 11
BKL C21 N20 SINGLE NONE 12
BKL C21 C31 SINGLE NONE 13
BKL N20 C18 SINGLE NONE 14
BKL C04 C03 DOUBLE NONE 15
BKL C04 C05 SINGLE NONE 16
BKL C03 C02 SINGLE NONE 17
BKL C05 C06 DOUBLE NONE 18
BKL O19 C18 DOUBLE NONE 19
BKL C18 O17 SINGLE NONE 20
BKL C31 C16 SINGLE NONE 21
BKL C02 O37 SINGLE NONE 22
BKL C02 C01 DOUBLE NONE 23
BKL C06 C01 SINGLE NONE 24
BKL C06 N07 SINGLE NONE 25
BKL C11 O35 SINGLE BEGINWEDGE 26
BKL O17 C16 SINGLE NONE 27
BKL C16 C15 SINGLE NONE 28
BKL C36 N07 SINGLE NONE 29
BKL C38 O37 SINGLE NONE 30
BKL C01 CL3 SINGLE NONE 31
BKL N07 C08 SINGLE NONE 32
BKL C12 C13 SINGLE BEGINDASH 33
BKL C11 C12 SINGLE NONE 34
BKL C11 C10 SINGLE NONE 35
BKL C08 C10 SINGLE NONE 36
BKL C08 O09 DOUBLE NONE 37
BKL C12 C14 SINGLE NONE 38
BKL C12 O34 SINGLE NONE 39
BKL C15 C14 SINGLE NONE 40
BKL C15 C33 SINGLE BEGINDASH 41
BKL C14 O34 SINGLE NONE 42
#
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
BKL 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-XWISNMQSSA-N
BKL amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
BKL phenyl F2 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
BKL C10 S1 1
BKL C15 S1 1
BKL C21 S1 1
BKL C22 S1 1
BKL C24 S1 1
BKL C26 S1 1
BKL C01 S1 1
BKL C02 S1 1
BKL C03 S1 1
BKL C04 S1 1
BKL C05 S1 1
BKL C06 S1 1
BKL N07 S1 1
BKL C08 S1 1
BKL O09 S1 1
BKL C11 S1 1
BKL C12 S1 1
BKL C14 S1 1
BKL C16 S1 1
BKL O17 S1 1
BKL C18 S1 1
BKL O19 S1 1
BKL N20 S1 1
BKL C23 S1 1
BKL C25 S1 1
BKL C27 S1 1
BKL C31 S1 1
BKL O34 S1 1
BKL N07 F1 1
BKL C08 F1 1
BKL O09 F1 1
BKL C10 F1 1
BKL C01 F2 1
BKL C02 F2 1
BKL C03 F2 1
BKL C04 F2 1
BKL C05 F2 1
BKL C06 F2 1
#
_pdbe_chem_comp_rdkit_properties.comp_id BKL
_pdbe_chem_comp_rdkit_properties.exactmw 564.224
_pdbe_chem_comp_rdkit_properties.amw 565.063
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 10
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 3
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 10
_pdbe_chem_comp_rdkit_properties.NumHBD 3
_pdbe_chem_comp_rdkit_properties.NumHBA 8
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 39
_pdbe_chem_comp_rdkit_properties.NumAtoms 76
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 11
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 2
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.571
_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 7
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 285.257
_pdbe_chem_comp_rdkit_properties.tpsa 130.090
_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.219
_pdbe_chem_comp_rdkit_properties.CrippenMR 143.149
_pdbe_chem_comp_rdkit_properties.chi0v 19.294
_pdbe_chem_comp_rdkit_properties.chi1v 10.134
_pdbe_chem_comp_rdkit_properties.chi2v 5.041
_pdbe_chem_comp_rdkit_properties.chi3v 5.041
_pdbe_chem_comp_rdkit_properties.chi4v 3.088
_pdbe_chem_comp_rdkit_properties.chi0n 55.538
_pdbe_chem_comp_rdkit_properties.chi1n 28.020
_pdbe_chem_comp_rdkit_properties.chi2n 4.690
_pdbe_chem_comp_rdkit_properties.chi3n 4.690
_pdbe_chem_comp_rdkit_properties.chi4n 2.870
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.630
_pdbe_chem_comp_rdkit_properties.kappa1 7.801
_pdbe_chem_comp_rdkit_properties.kappa2 11.094
_pdbe_chem_comp_rdkit_properties.kappa3 5.805
_pdbe_chem_comp_rdkit_properties.Phi 2.219
#
_pdbe_chem_comp_external_mappings.comp_id BKL
_pdbe_chem_comp_external_mappings.source UniChem
_pdbe_chem_comp_external_mappings.resource PubChem
_pdbe_chem_comp_external_mappings.resource_id 155928394
#
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
BKL C10 1.231 -3.064 -2.053 ETKDGv3 1
BKL C13 -0.519 -4.578 1.077 ETKDGv3 2
BKL C15 -2.152 -1.950 0.623 ETKDGv3 3
BKL C21 -3.589 1.354 -1.059 ETKDGv3 4
BKL C22 -3.679 2.344 0.150 ETKDGv3 5
BKL C24 -1.636 2.221 1.567 ETKDGv3 6
BKL C26 0.820 2.754 1.146 ETKDGv3 7
BKL C28 0.668 3.066 -0.321 ETKDGv3 8
BKL C01 4.630 -0.110 -0.550 ETKDGv3 9
BKL C02 5.113 1.119 -0.296 ETKDGv3 10
BKL C03 4.299 2.073 0.508 ETKDGv3 11
BKL C04 3.096 1.714 0.986 ETKDGv3 12
BKL C05 2.610 0.333 0.755 ETKDGv3 13
BKL C06 3.309 -0.524 -0.007 ETKDGv3 14
BKL N07 2.745 -1.802 -0.357 ETKDGv3 15
BKL C08 1.593 -1.846 -1.230 ETKDGv3 16
BKL O09 0.913 -0.796 -1.401 ETKDGv3 17
BKL C11 0.564 -4.234 -1.283 ETKDGv3 18
BKL C12 -0.543 -3.835 -0.268 ETKDGv3 19
BKL C14 -1.401 -2.632 -0.548 ETKDGv3 20
BKL C16 -3.149 -0.851 0.159 ETKDGv3 21
BKL O17 -4.318 -1.419 -0.418 ETKDGv3 22
BKL C18 -5.257 -0.585 -1.033 ETKDGv3 23
BKL O19 -6.380 -1.045 -1.365 ETKDGv3 24
BKL N20 -4.929 0.789 -1.306 ETKDGv3 25
BKL C23 -2.308 2.830 0.581 ETKDGv3 26
BKL C25 -0.226 2.467 1.958 ETKDGv3 27
BKL C27 2.226 2.713 1.718 ETKDGv3 28
BKL O29 -4.464 3.459 -0.240 ETKDGv3 29
BKL C30 -5.106 4.035 0.878 ETKDGv3 30
BKL C31 -2.577 0.190 -0.830 ETKDGv3 31
BKL O32 -3.208 2.066 -2.215 ETKDGv3 32
BKL C33 -1.149 -1.347 1.624 ETKDGv3 33
BKL O34 -1.845 -3.937 -0.818 ETKDGv3 34
BKL O35 0.042 -5.161 -2.201 ETKDGv3 35
BKL C36 3.358 -3.021 0.173 ETKDGv3 36
BKL O37 6.367 1.478 -0.812 ETKDGv3 37
BKL C38 6.978 2.749 -0.618 ETKDGv3 38
BKL CL3 5.547 -1.220 -1.566 ETKDGv3 39
BKL H101 0.554 -2.750 -2.878 ETKDGv3 40
BKL H102 2.152 -3.438 -2.549 ETKDGv3 41
BKL H132 -1.424 -4.403 1.690 ETKDGv3 42
BKL H133 0.376 -4.273 1.656 ETKDGv3 43
BKL H131 -0.453 -5.671 0.890 ETKDGv3 44
BKL H151 -2.755 -2.705 1.172 ETKDGv3 45
BKL H221 -4.164 1.794 0.993 ETKDGv3 46
BKL H241 -2.155 1.475 2.153 ETKDGv3 47
BKL H282 0.221 4.073 -0.451 ETKDGv3 48
BKL H283 1.655 3.094 -0.829 ETKDGv3 49
BKL H281 0.058 2.291 -0.828 ETKDGv3 50
BKL H031 4.664 3.077 0.678 ETKDGv3 51
BKL H051 1.658 0.032 1.165 ETKDGv3 52
BKL H111 1.368 -4.741 -0.705 ETKDGv3 53
BKL H141 -1.239 -2.091 -1.495 ETKDGv3 54
BKL H161 -3.478 -0.323 1.078 ETKDGv3 55
BKL H201 -5.679 1.417 -1.674 ETKDGv3 56
BKL H231 -1.875 3.651 0.035 ETKDGv3 57
BKL H251 -0.010 2.214 2.989 ETKDGv3 58
BKL H272 2.650 3.739 1.646 ETKDGv3 59
BKL H271 2.228 2.444 2.796 ETKDGv3 60
BKL H301 -5.878 3.346 1.287 ETKDGv3 61
BKL H302 -4.377 4.315 1.670 ETKDGv3 62
BKL H303 -5.621 4.962 0.552 ETKDGv3 63
BKL H312 -2.425 -0.297 -1.816 ETKDGv3 64
BKL H311 -1.586 0.561 -0.512 ETKDGv3 65
BKL H321 -2.273 2.376 -2.095 ETKDGv3 66
BKL H333 -0.453 -2.107 2.023 ETKDGv3 67
BKL H332 -0.545 -0.554 1.146 ETKDGv3 68
BKL H331 -1.686 -0.914 2.494 ETKDGv3 69
BKL H351 0.815 -5.618 -2.626 ETKDGv3 70
BKL H362 2.644 -3.533 0.848 ETKDGv3 71
BKL H363 3.652 -3.697 -0.657 ETKDGv3 72
BKL H361 4.269 -2.784 0.763 ETKDGv3 73
BKL H381 7.965 2.757 -1.125 ETKDGv3 74
BKL H383 6.345 3.548 -1.058 ETKDGv3 75
BKL H382 7.134 2.936 0.465 ETKDGv3 76
#