data_ZLG
#
_chem_comp.id ZLG
_chem_comp.name antabactin
_chem_comp.type non-polymer
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C34 H35 F N6 O4"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms
"1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid"
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2021-05-05
_chem_comp.pdbx_modified_date 2021-09-24
_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 610.678
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ZLG
_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 7MLD
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
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
ZLG CAA C1 C 0 1 Y N N N N N -2.885 11.421 13.945 8.771 -2.800 0.639 CAA ZLG 1
ZLG CAB C2 C 0 1 Y N N N N N -2.249 11.296 15.174 8.324 -3.793 -0.183 CAB ZLG 2
ZLG CAC C3 C 0 1 Y N N N N N -3.003 11.113 16.332 7.107 -3.671 -0.856 CAC ZLG 3
ZLG CAD C4 C 0 1 Y N N N N N -4.388 11.065 16.267 6.334 -2.562 -0.713 CAD ZLG 4
ZLG CAE C5 C 0 1 Y N N N N N -5.030 11.197 15.039 6.761 -1.515 0.127 CAE ZLG 5
ZLG CAF C6 C 0 1 Y N N N N N -4.277 11.371 13.880 7.996 -1.644 0.815 CAF ZLG 6
ZLG CAG C7 C 0 1 Y N N N N N -4.936 11.498 12.664 8.425 -0.599 1.656 CAG ZLG 7
ZLG CAI C8 C 0 1 Y N N N N N -7.040 11.263 13.816 6.408 0.559 1.083 CAI ZLG 8
ZLG CAJ C9 C 0 1 Y N N N N N -6.326 11.447 12.632 7.623 0.498 1.783 CAJ ZLG 9
ZLG CAK C10 C 0 1 N N N N N N -8.444 11.231 13.799 5.551 1.760 1.224 CAK ZLG 10
ZLG CAN C11 C 0 1 N N N N N N -10.498 11.186 15.142 3.545 3.032 0.681 CAN ZLG 11
ZLG CAQ C12 C 0 1 Y N N N N N -11.196 9.826 14.919 2.318 2.878 -0.182 CAQ ZLG 12
ZLG CAR C13 C 0 1 Y N N N N N -10.798 8.795 14.168 1.107 2.417 0.209 CAR ZLG 13
ZLG CAT C14 C 0 1 Y N N N N N -11.962 6.642 13.837 -1.031 2.066 -0.961 CAT ZLG 14
ZLG CAU C15 C 0 1 Y N N N N N -12.180 6.446 12.460 -1.938 2.550 -0.028 CAU ZLG 15
ZLG CAV C16 C 0 1 Y N N N N N -11.983 5.543 14.701 -1.460 1.202 -1.959 CAV ZLG 16
ZLG CAW C17 C 0 1 Y N N N N N -12.232 4.276 14.179 -2.786 0.822 -2.019 CAW ZLG 17
ZLG CAX C18 C 0 1 Y N N N N N -12.433 4.067 12.820 -3.687 1.302 -1.085 CAX ZLG 18
ZLG CAY C19 C 0 1 Y N N N N N -12.427 5.163 11.950 -3.264 2.166 -0.093 CAY ZLG 19
ZLG CAZ C20 C 0 1 N N N N N N -12.154 7.556 11.608 -1.478 3.492 1.054 CAZ ZLG 20
ZLG CBA C21 C 0 1 N N N N N N -13.271 7.637 10.598 -1.551 2.997 2.500 CBA ZLG 21
ZLG CBB C22 C 0 1 N N N N N N -11.856 7.298 10.137 -2.540 4.054 2.001 CBB ZLG 22
ZLG CBC C23 C 0 1 N N N N N N -11.808 5.706 16.096 -0.479 0.680 -2.977 CBC ZLG 23
ZLG CBD C24 C 0 1 N N N N N N -10.408 5.923 16.634 -0.681 1.102 -4.434 CBD ZLG 24
ZLG CBE C25 C 0 1 N N N N N N -11.135 4.590 16.876 -0.996 -0.331 -4.002 CBE ZLG 25
ZLG CBF C26 C 0 1 N N N N N N -12.700 2.757 12.380 -5.134 0.886 -1.153 CBF ZLG 26
ZLG CBG C27 C 0 1 N N N N N N -11.554 1.980 11.707 -5.336 -0.364 -0.335 CBG ZLG 27
ZLG CBJ C28 C 0 1 N N N N N N -9.867 1.964 9.853 -6.756 -2.137 0.546 CBJ ZLG 28
ZLG CBK C29 C 0 1 N N N N N N -7.962 2.775 11.265 -9.105 -1.438 1.032 CBK ZLG 29
ZLG CBL C30 C 0 1 N N N N N N -8.649 1.559 10.671 -8.225 -2.559 0.477 CBL ZLG 30
ZLG CBM C31 C 0 1 N N N N N N -9.434 2.929 8.755 -6.373 -1.861 2.001 CBM ZLG 31
ZLG CBN C32 C 0 1 N N N N N N -8.795 4.157 9.374 -7.253 -0.739 2.557 CBN ZLG 32
ZLG CBO C33 C 0 1 N N N N N N -7.568 3.754 10.165 -8.722 -1.162 2.488 CBO ZLG 33
ZLG CBP C34 C 0 1 N N N N N N -10.455 0.736 9.148 -5.890 -3.241 -0.001 CBP ZLG 34
ZLG FBS F1 F 0 1 N N N N N N -0.876 11.333 15.260 9.068 -4.908 -0.347 FBS ZLG 35
ZLG NAH N1 N 0 1 Y N N N N N -6.375 11.147 14.982 6.023 -0.417 0.285 NAH ZLG 36
ZLG NAL N2 N 0 1 N N N N N N -9.036 11.158 15.003 4.392 1.845 0.541 NAL ZLG 37
ZLG NAO N3 N 0 1 Y N N N N N -12.674 8.436 15.143 1.016 2.912 -1.876 NAO ZLG 38
ZLG NAP N4 N 0 1 Y N N N N N -12.355 9.523 15.486 2.212 3.175 -1.481 NAP ZLG 39
ZLG NAS N5 N 0 1 Y N N N N N -11.766 7.880 14.328 0.315 2.454 -0.898 NAS ZLG 40
ZLG NBH N6 N 0 1 N N N N N N -10.928 2.595 10.681 -6.560 -0.922 -0.249 NBH ZLG 41
ZLG OAM O1 O 0 1 N N N N N N -9.075 11.327 12.747 5.892 2.668 1.956 OAM ZLG 42
ZLG OBI O2 O 0 1 N N N N N N -11.308 0.838 12.088 -4.398 -0.867 0.246 OBI ZLG 43
ZLG OBQ O3 O 0 1 N N N N N N -9.660 -0.170 8.826 -6.283 -4.383 0.017 OBQ ZLG 44
ZLG OBR O4 O 0 1 N N N N N N -11.671 0.761 8.884 -4.680 -2.956 -0.509 OBR ZLG 45
ZLG H1 H1 H 0 1 N N N N N N -2.304 11.556 13.045 9.714 -2.906 1.155 H1 ZLG 46
ZLG H2 H2 H 0 1 N N N N N N -2.506 11.008 17.285 6.774 -4.470 -1.502 H2 ZLG 47
ZLG H3 H3 H 0 1 N N N N N N -4.967 10.925 17.168 5.396 -2.483 -1.242 H3 ZLG 48
ZLG H4 H4 H 0 1 N N N N N N -4.375 11.635 11.752 9.363 -0.663 2.186 H4 ZLG 49
ZLG H5 H5 H 0 1 N N N N N N -6.850 11.550 11.693 7.922 1.317 2.420 H5 ZLG 50
ZLG H6 H6 H 0 1 N N N N N N -10.898 11.900 14.407 4.101 3.915 0.366 H6 ZLG 51
ZLG H7 H7 H 0 1 N N N N N N -10.739 11.532 16.158 3.245 3.144 1.723 H7 ZLG 52
ZLG H8 H8 H 0 1 N N N N N N -9.902 8.716 13.569 0.826 2.086 1.198 H8 ZLG 53
ZLG H9 H9 H 0 1 N N N N N N -12.270 3.431 14.850 -3.121 0.150 -2.795 H9 ZLG 54
ZLG H10 H10 H 0 1 N N N N N N -12.611 5.022 10.895 -3.970 2.542 0.633 H10 ZLG 55
ZLG H11 H11 H 0 1 N N N N N N -11.793 8.514 12.010 -0.646 4.144 0.787 H11 ZLG 56
ZLG H12 H12 H 0 1 N N N N N N -13.713 8.612 10.344 -1.933 1.990 2.669 H12 ZLG 57
ZLG H13 H13 H 0 1 N N N N N N -14.054 6.864 10.582 -0.768 3.324 3.184 H13 ZLG 58
ZLG H14 H14 H 0 1 N N N N N N -11.616 6.281 9.792 -2.407 5.075 2.358 H14 ZLG 59
ZLG H15 H15 H 0 1 N N N N N N -11.275 8.029 9.555 -3.572 3.742 1.842 H15 ZLG 60
ZLG H16 H16 H 0 1 N N N N N N -12.603 6.238 16.639 0.546 0.561 -2.625 H16 ZLG 61
ZLG H17 H17 H 0 1 N N N N N N -9.553 5.967 15.943 -1.523 1.758 -4.656 H17 ZLG 62
ZLG H18 H18 H 0 1 N N N N N N -10.241 6.619 17.469 0.211 1.261 -5.040 H18 ZLG 63
ZLG H19 H19 H 0 1 N N N N N N -11.490 4.330 17.884 -0.312 -1.116 -4.324 H19 ZLG 64
ZLG H20 H20 H 0 1 N N N N N N -10.802 3.678 16.358 -2.046 -0.619 -3.940 H20 ZLG 65
ZLG H21 H21 H 0 1 N N N N N N -13.526 2.816 11.656 -5.761 1.685 -0.757 H21 ZLG 66
ZLG H22 H22 H 0 1 N N N N N N -13.021 2.175 13.257 -5.407 0.689 -2.190 H22 ZLG 67
ZLG H23 H23 H 0 1 N N N N N N -7.059 2.453 11.804 -8.959 -0.534 0.441 H23 ZLG 68
ZLG H24 H24 H 0 1 N N N N N N -8.649 3.274 11.965 -10.152 -1.739 0.983 H24 ZLG 69
ZLG H25 H25 H 0 1 N N N N N N -8.969 0.893 11.486 -8.498 -2.756 -0.560 H25 ZLG 70
ZLG H26 H26 H 0 1 N N N N N N -7.939 1.027 10.020 -8.372 -3.463 1.069 H26 ZLG 71
ZLG H27 H27 H 0 1 N N N N N N -10.313 3.232 8.167 -6.519 -2.765 2.593 H27 ZLG 72
ZLG H28 H28 H 0 1 N N N N N N -8.707 2.431 8.097 -5.326 -1.560 2.050 H28 ZLG 73
ZLG H29 H29 H 0 1 N N N N N N -8.502 4.857 8.578 -6.980 -0.543 3.594 H29 ZLG 74
ZLG H30 H30 H 0 1 N N N N N N -9.517 4.646 10.044 -7.107 0.164 1.965 H30 ZLG 75
ZLG H31 H31 H 0 1 N N N N N N -6.841 3.275 9.493 -9.349 -0.363 2.884 H31 ZLG 76
ZLG H32 H32 H 0 1 N N N N N N -7.115 4.649 10.617 -8.868 -2.066 3.079 H32 ZLG 77
ZLG H33 H33 H 0 1 N N N N N N -8.468 11.083 15.823 4.119 1.120 -0.043 H33 ZLG 78
ZLG H34 H34 H 0 1 N N N N N N -11.195 3.534 10.464 -7.310 -0.520 -0.714 H34 ZLG 79
ZLG H35 H35 H 0 1 N N N N N N -11.906 -0.020 8.396 -4.160 -3.698 -0.848 H35 ZLG 80
#
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
ZLG CBM CBN SING N N 1
ZLG CBM CBJ SING N N 2
ZLG OBQ CBP DOUB N N 3
ZLG OBR CBP SING N N 4
ZLG CBP CBJ SING N N 5
ZLG CBN CBO SING N N 6
ZLG CBJ CBL SING N N 7
ZLG CBJ NBH SING N N 8
ZLG CBB CBA SING N N 9
ZLG CBB CAZ SING N N 10
ZLG CBO CBK SING N N 11
ZLG CBA CAZ SING N N 12
ZLG CBL CBK SING N N 13
ZLG NBH CBG SING N N 14
ZLG CAZ CAU SING N N 15
ZLG CBG OBI DOUB N N 16
ZLG CBG CBF SING N N 17
ZLG CAY CAU DOUB Y N 18
ZLG CAY CAX SING Y N 19
ZLG CBF CAX SING N N 20
ZLG CAU CAT SING Y N 21
ZLG CAJ CAG DOUB Y N 22
ZLG CAJ CAI SING Y N 23
ZLG CAG CAF SING Y N 24
ZLG OAM CAK DOUB N N 25
ZLG CAX CAW DOUB Y N 26
ZLG CAK CAI SING N N 27
ZLG CAK NAL SING N N 28
ZLG CAI NAH DOUB Y N 29
ZLG CAT NAS SING N N 30
ZLG CAT CAV DOUB Y N 31
ZLG CAF CAA DOUB Y N 32
ZLG CAF CAE SING Y N 33
ZLG CAA CAB SING Y N 34
ZLG CAR NAS SING Y N 35
ZLG CAR CAQ DOUB Y N 36
ZLG CAW CAV SING Y N 37
ZLG NAS NAO SING Y N 38
ZLG CAV CBC SING N N 39
ZLG CAQ CAN SING N N 40
ZLG CAQ NAP SING Y N 41
ZLG NAH CAE SING Y N 42
ZLG NAL CAN SING N N 43
ZLG CAE CAD DOUB Y N 44
ZLG NAO NAP DOUB Y N 45
ZLG CAB FBS SING N N 46
ZLG CAB CAC DOUB Y N 47
ZLG CBC CBD SING N N 48
ZLG CBC CBE SING N N 49
ZLG CAD CAC SING Y N 50
ZLG CBD CBE SING N N 51
ZLG CAA H1 SING N N 52
ZLG CAC H2 SING N N 53
ZLG CAD H3 SING N N 54
ZLG CAG H4 SING N N 55
ZLG CAJ H5 SING N N 56
ZLG CAN H6 SING N N 57
ZLG CAN H7 SING N N 58
ZLG CAR H8 SING N N 59
ZLG CAW H9 SING N N 60
ZLG CAY H10 SING N N 61
ZLG CAZ H11 SING N N 62
ZLG CBA H12 SING N N 63
ZLG CBA H13 SING N N 64
ZLG CBB H14 SING N N 65
ZLG CBB H15 SING N N 66
ZLG CBC H16 SING N N 67
ZLG CBD H17 SING N N 68
ZLG CBD H18 SING N N 69
ZLG CBE H19 SING N N 70
ZLG CBE H20 SING N N 71
ZLG CBF H21 SING N N 72
ZLG CBF H22 SING N N 73
ZLG CBK H23 SING N N 74
ZLG CBK H24 SING N N 75
ZLG CBL H25 SING N N 76
ZLG CBL H26 SING N N 77
ZLG CBM H27 SING N N 78
ZLG CBM H28 SING N N 79
ZLG CBN H29 SING N N 80
ZLG CBN H30 SING N N 81
ZLG CBO H31 SING N N 82
ZLG CBO H32 SING N N 83
ZLG NAL H33 SING N N 84
ZLG NBH H34 SING N N 85
ZLG OBR H35 SING N N 86
#
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
ZLG SMILES ACDLabs 12.01 O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1ccc2cc(F)ccc2n1)C1CC1
ZLG InChI InChI 1.03 InChI=1S/C34H35FN6O4/c35-24-9-11-28-23(17-24)8-10-29(37-28)32(43)36-18-25-19-41(40-39-25)31-26(21-4-5-21)14-20(15-27(31)22-6-7-22)16-30(42)38-34(33(44)45)12-2-1-3-13-34/h8-11,14-15,17,19,21-22H,1-7,12-13,16,18H2,(H,36,43)(H,38,42)(H,44,45)
ZLG InChIKey InChI 1.03 RNZLLYIHGGOVPO-UHFFFAOYSA-N
ZLG SMILES_CANONICAL CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5ccc6cc(F)ccc6n5)nn4)c(c2)C7CC7
ZLG SMILES CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5ccc6cc(F)ccc6n5)nn4)c(c2)C7CC7
ZLG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(nc2c1cc(cc2)F)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7
ZLG SMILES "OpenEye OEToolkits" 2.0.7 c1cc(nc2c1cc(cc2)F)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
ZLG "SYSTEMATIC NAME" ACDLabs 12.01 "1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid"
ZLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-[3,5-dicyclopropyl-4-[4-[[(6-fluoranylquinolin-2-yl)carbonylamino]methyl]-1,2,3-triazol-1-yl]phenyl]ethanoylamino]cyclohexane-1-carboxylic acid"
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id ZLG
_pdbx_chem_comp_synonyms.name
"1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid"
_pdbx_chem_comp_synonyms.provenance PDB
_pdbx_chem_comp_synonyms.type ?
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZLG 'Create component' 2021-05-05 RCSB
ZLG 'Initial release' 2021-09-29 RCSB
#
_pdbe_chem_comp_synonyms.comp_id ZLG
_pdbe_chem_comp_synonyms.name
'1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid'
_pdbe_chem_comp_synonyms.provenance wwPDB
_pdbe_chem_comp_synonyms.type ?
#
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
ZLG CAA C 5.655 -2.707 1
ZLG CAB C 4.296 -3.477 2
ZLG CAC C 4.296 -5.040 3
ZLG CAD C 5.655 -5.811 4
ZLG CAE C 6.996 -5.009 5
ZLG CAF C 6.996 -3.509 6
ZLG CAG C 8.295 -2.759 7
ZLG CAI C 9.594 -5.009 8
ZLG CAJ C 9.594 -3.509 9
ZLG CAK C 10.893 -5.759 10
ZLG CAN C 13.491 -5.759 11
ZLG CAQ C 14.790 -5.009 12
ZLG CAR C 14.947 -3.517 13
ZLG CAT C 17.025 -1.835 14
ZLG CAU C 16.143 -0.621 15
ZLG CAV C 18.516 -1.678 16
ZLG CAW C 19.126 -0.307 17
ZLG CAX C 18.245 0.906 18
ZLG CAY C 16.753 0.749 19
ZLG CAZ C 14.651 -0.778 20
ZLG CBA C 13.437 -1.660 21
ZLG CBB C 13.281 -0.168 22
ZLG CBC C 19.398 -2.891 23
ZLG CBD C 19.555 -4.383 24
ZLG CBE C 20.768 -3.501 25
ZLG CBF C 18.855 2.276 26
ZLG CBG C 20.347 2.433 27
ZLG CBJ C 22.449 3.960 28
ZLG CBK C 23.976 1.858 29
ZLG CBL C 22.605 2.468 30
ZLG CBM C 23.662 4.842 31
ZLG CBN C 25.032 4.232 32
ZLG CBO C 25.189 2.740 33
ZLG CBP C 22.292 5.452 34
ZLG FBS F 3.000 -2.722 35
ZLG NAH N 8.295 -5.759 36
ZLG NAL N 12.192 -5.009 37
ZLG NAO N 17.164 -4.504 38
ZLG NAP N 16.161 -5.619 39
ZLG NAS N 16.414 -3.205 40
ZLG NBH N 20.957 3.803 41
ZLG OAM O 10.893 -7.259 42
ZLG OBI O 21.228 1.220 43
ZLG OBQ O 23.505 6.334 44
ZLG OBR O 20.921 6.062 45
#
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
ZLG CBM CBN SINGLE NONE 1
ZLG CBM CBJ SINGLE NONE 2
ZLG OBQ CBP DOUBLE NONE 3
ZLG OBR CBP SINGLE NONE 4
ZLG CBP CBJ SINGLE NONE 5
ZLG CBN CBO SINGLE NONE 6
ZLG CBJ CBL SINGLE NONE 7
ZLG CBJ NBH SINGLE NONE 8
ZLG CBB CBA SINGLE NONE 9
ZLG CBB CAZ SINGLE NONE 10
ZLG CBO CBK SINGLE NONE 11
ZLG CBA CAZ SINGLE NONE 12
ZLG CBL CBK SINGLE NONE 13
ZLG NBH CBG SINGLE NONE 14
ZLG CAZ CAU SINGLE NONE 15
ZLG CBG OBI DOUBLE NONE 16
ZLG CBG CBF SINGLE NONE 17
ZLG CAY CAU DOUBLE NONE 18
ZLG CAY CAX SINGLE NONE 19
ZLG CBF CAX SINGLE NONE 20
ZLG CAU CAT SINGLE NONE 21
ZLG CAJ CAG DOUBLE NONE 22
ZLG CAJ CAI SINGLE NONE 23
ZLG CAG CAF SINGLE NONE 24
ZLG OAM CAK DOUBLE NONE 25
ZLG CAX CAW DOUBLE NONE 26
ZLG CAK CAI SINGLE NONE 27
ZLG CAK NAL SINGLE NONE 28
ZLG CAI NAH DOUBLE NONE 29
ZLG CAT NAS SINGLE NONE 30
ZLG CAT CAV DOUBLE NONE 31
ZLG CAF CAA DOUBLE NONE 32
ZLG CAF CAE SINGLE NONE 33
ZLG CAA CAB SINGLE NONE 34
ZLG CAR NAS SINGLE NONE 35
ZLG CAR CAQ DOUBLE NONE 36
ZLG CAW CAV SINGLE NONE 37
ZLG NAS NAO SINGLE NONE 38
ZLG CAV CBC SINGLE NONE 39
ZLG CAQ CAN SINGLE NONE 40
ZLG CAQ NAP SINGLE NONE 41
ZLG NAH CAE SINGLE NONE 42
ZLG NAL CAN SINGLE NONE 43
ZLG CAE CAD DOUBLE NONE 44
ZLG NAO NAP DOUBLE NONE 45
ZLG CAB FBS SINGLE NONE 46
ZLG CAB CAC DOUBLE NONE 47
ZLG CBC CBD SINGLE NONE 48
ZLG CBC CBE SINGLE NONE 49
ZLG CAD CAC SINGLE NONE 50
ZLG CBD CBE SINGLE NONE 51
#
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
ZLG MurckoScaffold S1 scaffold O=C(Cc1cc(C2CC2)c(-n2cc(CNC(=O)c3ccc4ccccc4n3)nn2)c(C2CC2)c1)NC1CCCCC1 InChI=1S/C33H36N6O2/c40-31(35-25-7-2-1-3-8-25)18-21-16-27(22-10-11-22)32(28(17-21)23-12-13-23)39-20-26(37-38-39)19-34-33(41)30-15-14-24-6-4-5-9-29(24)36-30/h4-6,9,14-17,20,22-23,25H,1-3,7-8,10-13,18-19H2,(H,34,41)(H,35,40) GHIIRLRHFXRYAX-UHFFFAOYSA-N
ZLG amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
ZLG cyclohexane F2 fragment C1CCCCC1 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 XDTMQSROBMDMFD-UHFFFAOYSA-N
ZLG cyclopropane F3 fragment C1CC1 InChI=1S/C3H6/c1-2-3-1/h1-3H2 LVZWSLJZHVFIQJ-UHFFFAOYSA-N
ZLG peptide F4 fragment NCC=O InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2 LYIIBVSRGJSHAV-UHFFFAOYSA-N
ZLG phenyl F5 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
ZLG pyridine F6 fragment c1ccncc1 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N
ZLG quinoline F7 fragment c1ccc2ncccc2c1 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H SMWDFEZZVXVKRB-UHFFFAOYSA-N
ZLG Z1271660837 F8 fragment CCNCc1cn(C)nn1 InChI=1S/C6H12N4/c1-3-7-4-6-5-10(2)9-8-6/h5,7H,3-4H2,1-2H3 LOLVREZTZUWBEQ-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
ZLG CAA S1 1
ZLG CAB S1 1
ZLG CAC S1 1
ZLG CAD S1 1
ZLG CAE S1 1
ZLG CAF S1 1
ZLG CAG S1 1
ZLG CAI S1 1
ZLG CAJ S1 1
ZLG CAK S1 1
ZLG CAN S1 1
ZLG CAQ S1 1
ZLG CAR S1 1
ZLG CAT S1 1
ZLG CAU S1 1
ZLG CAV S1 1
ZLG CAW S1 1
ZLG CAX S1 1
ZLG CAY S1 1
ZLG CAZ S1 1
ZLG CBA S1 1
ZLG CBB S1 1
ZLG CBC S1 1
ZLG CBD S1 1
ZLG CBE S1 1
ZLG CBF S1 1
ZLG CBG S1 1
ZLG CBJ S1 1
ZLG CBK S1 1
ZLG CBL S1 1
ZLG CBM S1 1
ZLG CBN S1 1
ZLG CBO S1 1
ZLG NAH S1 1
ZLG NAL S1 1
ZLG NAO S1 1
ZLG NAP S1 1
ZLG NAS S1 1
ZLG NBH S1 1
ZLG OAM S1 1
ZLG OBI S1 1
ZLG NAL F1 1
ZLG CAK F1 1
ZLG OAM F1 1
ZLG CAI F1 1
ZLG NBH F1 2
ZLG CBG F1 2
ZLG OBI F1 2
ZLG CBF F1 2
ZLG CBJ F2 1
ZLG CBM F2 1
ZLG CBN F2 1
ZLG CBO F2 1
ZLG CBK F2 1
ZLG CBL F2 1
ZLG CAZ F3 1
ZLG CBB F3 1
ZLG CBA F3 1
ZLG CBC F3 2
ZLG CBD F3 2
ZLG CBE F3 2
ZLG OBQ F4 1
ZLG CBP F4 1
ZLG CBJ F4 1
ZLG NBH F4 1
ZLG CAA F5 1
ZLG CAF F5 1
ZLG CAE F5 1
ZLG CAD F5 1
ZLG CAC F5 1
ZLG CAB F5 1
ZLG CAT F5 2
ZLG CAU F5 2
ZLG CAY F5 2
ZLG CAX F5 2
ZLG CAW F5 2
ZLG CAV F5 2
ZLG CAE F6 1
ZLG CAF F6 1
ZLG CAG F6 1
ZLG CAJ F6 1
ZLG CAI F6 1
ZLG NAH F6 1
ZLG CAB F7 1
ZLG CAA F7 1
ZLG CAF F7 1
ZLG CAE F7 1
ZLG CAD F7 1
ZLG CAC F7 1
ZLG NAH F7 1
ZLG CAI F7 1
ZLG CAJ F7 1
ZLG CAG F7 1
ZLG CAI F8 1
ZLG CAK F8 1
ZLG NAL F8 1
ZLG CAN F8 1
ZLG CAQ F8 1
ZLG CAR F8 1
ZLG NAS F8 1
ZLG CAT F8 1
ZLG NAO F8 1
ZLG NAP F8 1
#
_pdbe_chem_comp_rdkit_properties.comp_id ZLG
_pdbe_chem_comp_rdkit_properties.exactmw 610.270
_pdbe_chem_comp_rdkit_properties.amw 610.690
_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 45
_pdbe_chem_comp_rdkit_properties.NumAtoms 80
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 11
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 2
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.412
_pdbe_chem_comp_rdkit_properties.NumRings 7
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 4
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 308.350
_pdbe_chem_comp_rdkit_properties.tpsa 139.100
_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.194
_pdbe_chem_comp_rdkit_properties.CrippenMR 159.282
_pdbe_chem_comp_rdkit_properties.chi0v 21.694
_pdbe_chem_comp_rdkit_properties.chi1v 12.168
_pdbe_chem_comp_rdkit_properties.chi2v 5.797
_pdbe_chem_comp_rdkit_properties.chi3v 5.797
_pdbe_chem_comp_rdkit_properties.chi4v 3.723
_pdbe_chem_comp_rdkit_properties.chi0n 56.694
_pdbe_chem_comp_rdkit_properties.chi1n 29.471
_pdbe_chem_comp_rdkit_properties.chi2n 5.797
_pdbe_chem_comp_rdkit_properties.chi3n 5.797
_pdbe_chem_comp_rdkit_properties.chi4n 3.723
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -4.670
_pdbe_chem_comp_rdkit_properties.kappa1 9.431
_pdbe_chem_comp_rdkit_properties.kappa2 11.682
_pdbe_chem_comp_rdkit_properties.kappa3 6.159
_pdbe_chem_comp_rdkit_properties.Phi 2.448
#
_pdbe_chem_comp_external_mappings.comp_id ZLG
_pdbe_chem_comp_external_mappings.source UniChem
_pdbe_chem_comp_external_mappings.resource PubChem
_pdbe_chem_comp_external_mappings.resource_id 156600268
#
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
ZLG CAA 1.831 -0.384 4.848 ETKDGv3 1
ZLG CAB 2.871 -1.416 4.637 ETKDGv3 2
ZLG CAC 3.706 -1.325 3.591 ETKDGv3 3
ZLG CAD 3.593 -0.193 2.646 ETKDGv3 4
ZLG CAE 2.653 0.741 2.838 ETKDGv3 5
ZLG CAF 1.726 0.639 3.987 ETKDGv3 6
ZLG CAG 0.690 1.675 4.115 ETKDGv3 7
ZLG CAI 1.571 2.735 2.069 ETKDGv3 8
ZLG CAJ 0.613 2.657 3.209 ETKDGv3 9
ZLG CAK 1.442 3.809 1.063 ETKDGv3 10
ZLG CAN 2.106 4.597 -1.255 ETKDGv3 11
ZLG CAQ 1.648 3.564 -2.236 ETKDGv3 12
ZLG CAR 0.592 2.781 -2.096 ETKDGv3 13
ZLG CAT 0.048 0.530 -3.102 ETKDGv3 14
ZLG CAU 0.881 -0.642 -2.695 ETKDGv3 15
ZLG CAV -1.247 0.348 -3.448 ETKDGv3 16
ZLG CAW -1.810 -1.025 -3.472 ETKDGv3 17
ZLG CAX -1.054 -2.083 -3.138 ETKDGv3 18
ZLG CAY 0.361 -1.878 -2.764 ETKDGv3 19
ZLG CAZ 2.317 -0.455 -2.267 ETKDGv3 20
ZLG CBA 2.748 -1.170 -0.989 ETKDGv3 21
ZLG CBB 2.481 0.321 -0.966 ETKDGv3 22
ZLG CBC -2.093 1.506 -3.928 ETKDGv3 23
ZLG CBD -3.558 1.513 -3.501 ETKDGv3 24
ZLG CBE -2.571 2.442 -2.826 ETKDGv3 25
ZLG CBF -1.673 -3.443 -2.961 ETKDGv3 26
ZLG CBG -1.878 -3.690 -1.497 ETKDGv3 27
ZLG CBJ -2.332 -2.299 0.619 ETKDGv3 28
ZLG CBK -1.528 -3.534 2.773 ETKDGv3 29
ZLG CBL -2.596 -3.436 1.665 ETKDGv3 30
ZLG CBM -0.839 -1.869 0.640 ETKDGv3 31
ZLG CBN -0.373 -1.384 2.026 ETKDGv3 32
ZLG CBO -1.013 -2.155 3.197 ETKDGv3 33
ZLG CBP -3.168 -1.056 0.906 ETKDGv3 34
ZLG FBS 2.973 -2.456 5.500 ETKDGv3 35
ZLG NAH 2.504 1.835 1.927 ETKDGv3 36
ZLG NAL 2.422 3.959 0.021 ETKDGv3 37
ZLG NAO 1.805 2.129 -3.867 ETKDGv3 38
ZLG NAP 2.405 3.131 -3.365 ETKDGv3 39
ZLG NAS 0.635 1.838 -3.156 ETKDGv3 40
ZLG NBH -2.690 -2.785 -0.730 ETKDGv3 41
ZLG OAM 0.453 4.590 1.108 ETKDGv3 42
ZLG OBI -1.289 -4.655 -0.939 ETKDGv3 43
ZLG OBQ -3.816 -0.928 1.980 ETKDGv3 44
ZLG OBR -3.183 -0.017 -0.022 ETKDGv3 45
ZLG H1 1.152 -0.474 5.687 ETKDGv3 46
ZLG H2 4.464 -2.081 3.433 ETKDGv3 47
ZLG H3 4.265 -0.130 1.800 ETKDGv3 48
ZLG H4 -0.020 1.641 4.934 ETKDGv3 49
ZLG H5 -0.161 3.407 3.317 ETKDGv3 50
ZLG H6 1.318 5.370 -1.130 ETKDGv3 51
ZLG H7 3.015 5.102 -1.646 ETKDGv3 52
ZLG H8 -0.100 2.773 -1.265 ETKDGv3 53
ZLG H9 -2.850 -1.172 -3.733 ETKDGv3 54
ZLG H10 0.962 -2.741 -2.503 ETKDGv3 55
ZLG H11 3.110 -0.288 -3.026 ETKDGv3 56
ZLG H12 3.827 -1.426 -0.940 ETKDGv3 57
ZLG H13 1.976 -1.758 -0.451 ETKDGv3 58
ZLG H14 3.399 0.942 -0.910 ETKDGv3 59
ZLG H15 1.545 0.590 -0.431 ETKDGv3 60
ZLG H16 -1.867 1.992 -4.901 ETKDGv3 61
ZLG H17 -4.246 2.035 -4.198 ETKDGv3 62
ZLG H18 -3.907 0.705 -2.823 ETKDGv3 63
ZLG H19 -2.340 2.141 -1.782 ETKDGv3 64
ZLG H20 -2.673 3.505 -3.131 ETKDGv3 65
ZLG H21 -0.997 -4.214 -3.391 ETKDGv3 66
ZLG H22 -2.648 -3.519 -3.488 ETKDGv3 67
ZLG H23 -0.671 -4.143 2.410 ETKDGv3 68
ZLG H24 -1.958 -4.056 3.655 ETKDGv3 69
ZLG H25 -3.598 -3.327 2.133 ETKDGv3 70
ZLG H26 -2.637 -4.426 1.164 ETKDGv3 71
ZLG H27 -0.656 -1.066 -0.108 ETKDGv3 72
ZLG H28 -0.196 -2.728 0.353 ETKDGv3 73
ZLG H29 0.733 -1.488 2.077 ETKDGv3 74
ZLG H30 -0.605 -0.302 2.135 ETKDGv3 75
ZLG H31 -1.856 -1.566 3.618 ETKDGv3 76
ZLG H32 -0.266 -2.280 4.009 ETKDGv3 77
ZLG H33 3.320 3.427 0.083 ETKDGv3 78
ZLG H34 -3.478 -2.327 -1.244 ETKDGv3 79
ZLG H35 -3.717 0.827 0.149 ETKDGv3 80
#