data_ZLA
#
_chem_comp.id ZLA
_chem_comp.name
"1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid"
_chem_comp.type non-polymer
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C33 H35 N7 O4"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2021-05-04
_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 593.675
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ZLA
_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 7MLC
_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
ZLA CAA C1 C 0 1 Y N N N N N -2.717 10.527 14.072 8.920 3.404 -0.555 CAA ZLA 1
ZLA CAB C2 C 0 1 Y N N N N N -2.066 10.355 15.287 8.466 4.362 0.299 CAB ZLA 2
ZLA CAC C3 C 0 1 Y N N N N N -2.810 10.191 16.453 7.271 4.193 0.998 CAC ZLA 3
ZLA CAD C4 C 0 1 Y N N N N N -4.202 10.201 16.419 6.524 3.066 0.847 CAD ZLA 4
ZLA CAE C5 C 0 1 Y N N N N N -4.857 10.373 15.208 6.961 2.053 -0.027 CAE ZLA 5
ZLA CAF C6 C 0 1 Y N N N N N -4.112 10.534 14.041 8.175 2.228 -0.743 CAF ZLA 6
ZLA CAI C7 C 0 1 Y N N N N N -6.856 10.543 13.996 6.684 0.002 -1.023 CAI ZLA 7
ZLA CAJ C8 C 0 1 Y N N N N N -6.137 10.707 12.828 7.883 0.181 -1.735 CAJ ZLA 8
ZLA CAK C9 C 0 1 N N N N N N -8.256 10.565 13.952 5.895 -1.238 -1.211 CAK ZLA 9
ZLA CAN C10 C 0 1 N N N N N N -10.302 10.537 15.293 3.959 -2.636 -0.725 CAN ZLA 10
ZLA CAQ C11 C 0 1 Y N N N N N -11.013 9.191 15.091 2.721 -2.578 0.132 CAQ ZLA 11
ZLA CAR C12 C 0 1 Y N N N N N -10.643 8.183 14.309 1.488 -2.171 -0.251 CAR ZLA 12
ZLA CAT C13 C 0 1 Y N N N N N -11.801 6.028 13.980 -0.671 -1.977 0.914 CAT ZLA 13
ZLA CAU C14 C 0 1 Y N N N N N -11.752 4.928 14.846 -1.548 -2.485 -0.035 CAU ZLA 14
ZLA CAV C15 C 0 1 Y N N N N N -12.074 5.825 12.612 -1.150 -1.165 1.933 CAV ZLA 15
ZLA CAW C16 C 0 1 Y N N N N N -12.290 4.527 12.125 -2.496 -0.859 1.996 CAW ZLA 16
ZLA CAX C17 C 0 1 Y N N N N N -12.229 3.427 12.991 -3.365 -1.361 1.045 CAX ZLA 17
ZLA CAY C18 C 0 1 Y N N N N N -11.980 3.644 14.345 -2.892 -2.175 0.033 CAY ZLA 18
ZLA CAZ C19 C 0 1 N N N N N N -11.523 5.115 16.233 -1.033 -3.372 -1.139 CAZ ZLA 19
ZLA CBA C20 C 0 1 N N N N N N -10.116 5.334 16.723 -1.341 -2.958 -2.580 CBA ZLA 20
ZLA CBB C21 C 0 1 N N N N N N -10.829 4.023 17.020 -2.063 -4.154 -1.956 CBB ZLA 21
ZLA CBC C22 C 0 1 N N N N N N -12.117 6.939 11.755 -0.203 -0.617 2.970 CBC ZLA 22
ZLA CBD C23 C 0 1 N N N N N N -13.256 6.990 10.761 -0.390 -1.086 4.414 CBD ZLA 23
ZLA CBE C24 C 0 1 N N N N N N -11.844 6.699 10.275 -0.778 0.340 4.016 CBE ZLA 24
ZLA CBF C25 C 0 1 N N N N N N -12.485 2.113 12.553 -4.833 -1.026 1.116 CBF ZLA 25
ZLA CBG C26 C 0 1 N N N N N N -11.377 1.348 11.818 -5.099 0.233 0.331 CBG ZLA 26
ZLA CBJ C27 C 0 1 N N N N N N -9.724 1.419 9.959 -6.610 1.949 -0.511 CBJ ZLA 27
ZLA CBK C28 C 0 1 N N N N N N -7.791 2.275 11.330 -8.915 1.138 -1.029 CBK ZLA 28
ZLA CBL C29 C 0 1 N N N N N N -8.481 1.045 10.769 -8.099 2.290 -0.439 CBL ZLA 29
ZLA CBM C30 C 0 1 N N N N N N -9.337 2.403 8.858 -6.206 1.734 -1.971 CBM ZLA 30
ZLA CBN C31 C 0 1 N N N N N N -8.662 3.636 9.438 -7.022 0.582 -2.561 CBN ZLA 31
ZLA CBO C32 C 0 1 N N N N N N -7.413 3.212 10.195 -8.512 0.923 -2.489 CBO ZLA 32
ZLA CBP C33 C 0 1 N N N N N N -10.323 0.189 9.250 -5.806 3.084 0.070 CBP ZLA 33
ZLA NAG N1 N 0 1 Y N N N N N -4.745 10.699 12.874 8.598 1.270 -1.577 NAG ZLA 34
ZLA NAH N2 N 0 1 Y N N N N N -6.200 10.386 15.163 6.250 0.937 -0.196 NAH ZLA 35
ZLA NAL N3 N 0 1 N N N N N N -8.846 10.466 15.140 4.739 -1.410 -0.540 NAL ZLA 36
ZLA NAO N4 N 0 1 Y N N N N N -12.490 7.816 15.361 1.414 -2.742 1.815 NAO ZLA 37
ZLA NAP N5 N 0 1 Y N N N N N -12.150 8.881 15.706 2.624 -2.926 1.421 NAP ZLA 38
ZLA NAS N6 N 0 1 Y N N N N N -11.611 7.267 14.484 0.694 -2.289 0.848 NAS ZLA 39
ZLA NBH N7 N 0 1 N N N N N N -10.758 2.017 10.829 -6.351 0.726 0.253 NBH ZLA 40
ZLA OAM O1 O 0 1 N N N N N N -8.876 10.677 12.891 6.290 -2.100 -1.971 OAM ZLA 41
ZLA OBI O2 O 0 1 N N N N N N -11.174 0.161 12.090 -4.187 0.801 -0.232 OBI ZLA 42
ZLA OBQ O3 O 0 1 N N N N N N -9.550 -0.754 8.965 -4.585 2.851 0.576 OBQ ZLA 43
ZLA OBR O4 O 0 1 N N N N N N -11.532 0.238 8.957 -6.261 4.203 0.080 OBR ZLA 44
ZLA H1 H1 H 0 1 N N N N N N -2.150 10.654 13.162 9.847 3.550 -1.089 H1 ZLA 45
ZLA H2 H2 H 0 1 N N N N N N -0.987 10.348 15.327 9.040 5.266 0.438 H2 ZLA 46
ZLA H3 H3 H 0 1 N N N N N N -2.301 10.054 17.396 6.933 4.969 1.669 H3 ZLA 47
ZLA H4 H4 H 0 1 N N N N N N -4.768 10.076 17.330 5.602 2.949 1.395 H4 ZLA 48
ZLA H5 H5 H 0 1 N N N N N N -6.650 10.840 11.887 8.226 -0.591 -2.408 H5 ZLA 49
ZLA H6 H6 H 0 1 N N N N N N -10.694 11.251 14.553 4.561 -3.497 -0.437 H6 ZLA 50
ZLA H7 H7 H 0 1 N N N N N N -10.527 10.899 16.307 3.671 -2.728 -1.773 H7 ZLA 51
ZLA H8 H8 H 0 1 N N N N N N -9.768 8.115 13.679 1.195 -1.822 -1.230 H8 ZLA 52
ZLA H9 H9 H 0 1 N N N N N N -12.504 4.375 11.077 -2.869 -0.227 2.788 H9 ZLA 53
ZLA H10 H10 H 0 1 N N N N N N -11.963 2.802 15.021 -3.574 -2.566 -0.709 H10 ZLA 54
ZLA H11 H11 H 0 1 N N N N N N -12.298 5.662 16.790 -0.073 -3.851 -0.948 H11 ZLA 55
ZLA H12 H12 H 0 1 N N N N N N -9.281 5.356 16.007 -1.917 -2.045 -2.729 H12 ZLA 56
ZLA H13 H13 H 0 1 N N N N N N -9.922 6.050 17.535 -0.584 -3.166 -3.336 H13 ZLA 57
ZLA H14 H14 H 0 1 N N N N N N -11.153 3.791 18.045 -1.781 -5.149 -2.302 H14 ZLA 58
ZLA H15 H15 H 0 1 N N N N N N -10.513 3.097 16.517 -3.114 -4.027 -1.694 H15 ZLA 59
ZLA H16 H16 H 0 1 N N N N N N -11.781 7.909 12.151 0.815 -0.436 2.627 H16 ZLA 60
ZLA H17 H17 H 0 1 N N N N N N -13.732 7.952 10.520 -1.197 -1.790 4.615 H17 ZLA 61
ZLA H18 H18 H 0 1 N N N N N N -14.014 6.193 10.754 0.507 -1.213 5.022 H18 ZLA 62
ZLA H19 H19 H 0 1 N N N N N N -11.580 5.692 9.919 -0.137 1.151 4.361 H19 ZLA 63
ZLA H20 H20 H 0 1 N N N N N N -11.298 7.451 9.686 -1.840 0.574 3.954 H20 ZLA 64
ZLA H21 H21 H 0 1 N N N N N N -13.349 2.162 11.874 -5.414 -1.846 0.696 H21 ZLA 65
ZLA H22 H22 H 0 1 N N N N N N -12.750 1.522 13.442 -5.121 -0.872 2.156 H22 ZLA 66
ZLA H23 H23 H 0 1 N N N N N N -6.883 1.970 11.871 -8.723 0.228 -0.460 H23 ZLA 67
ZLA H24 H24 H 0 1 N N N N N N -8.472 2.793 12.021 -9.977 1.381 -0.977 H24 ZLA 68
ZLA H25 H25 H 0 1 N N N N N N -8.780 0.392 11.602 -8.387 2.444 0.601 H25 ZLA 69
ZLA H26 H26 H 0 1 N N N N N N -7.778 0.507 10.116 -8.292 3.200 -1.007 H26 ZLA 70
ZLA H27 H27 H 0 1 N N N N N N -10.244 2.711 8.317 -6.399 2.644 -2.539 H27 ZLA 71
ZLA H28 H28 H 0 1 N N N N N N -8.644 1.908 8.161 -5.145 1.491 -2.023 H28 ZLA 72
ZLA H29 H29 H 0 1 N N N N N N -8.384 4.321 8.623 -6.734 0.428 -3.601 H29 ZLA 73
ZLA H30 H30 H 0 1 N N N N N N -9.354 4.145 10.125 -6.829 -0.328 -1.993 H30 ZLA 74
ZLA H31 H31 H 0 1 N N N N N N -6.728 2.695 9.508 -9.093 0.102 -2.909 H31 ZLA 75
ZLA H32 H32 H 0 1 N N N N N N -6.916 4.103 10.607 -8.704 1.832 -3.057 H32 ZLA 76
ZLA H33 H33 H 0 1 N N N N N N -8.279 10.339 15.954 4.424 -0.721 0.067 H33 ZLA 77
ZLA H34 H34 H 0 1 N N N N N N -11.011 2.972 10.674 -7.080 0.272 0.703 H34 ZLA 78
ZLA H35 H35 H 0 1 N N N N N N -10.029 -1.424 8.492 -4.108 3.611 0.938 H35 ZLA 79
#
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
ZLA CBM CBN SING N N 1
ZLA CBM CBJ SING N N 2
ZLA OBR CBP DOUB N N 3
ZLA OBQ CBP SING N N 4
ZLA CBP CBJ SING N N 5
ZLA CBN CBO SING N N 6
ZLA CBJ CBL SING N N 7
ZLA CBJ NBH SING N N 8
ZLA CBO CBK SING N N 9
ZLA CBE CBD SING N N 10
ZLA CBE CBC SING N N 11
ZLA CBD CBC SING N N 12
ZLA CBL CBK SING N N 13
ZLA NBH CBG SING N N 14
ZLA CBC CAV SING N N 15
ZLA CBG OBI DOUB N N 16
ZLA CBG CBF SING N N 17
ZLA CAW CAV DOUB Y N 18
ZLA CAW CAX SING Y N 19
ZLA CBF CAX SING N N 20
ZLA CAV CAT SING Y N 21
ZLA CAJ NAG DOUB Y N 22
ZLA CAJ CAI SING Y N 23
ZLA NAG CAF SING Y N 24
ZLA OAM CAK DOUB N N 25
ZLA CAX CAY DOUB Y N 26
ZLA CAK CAI SING N N 27
ZLA CAK NAL SING N N 28
ZLA CAT NAS SING N N 29
ZLA CAT CAU DOUB Y N 30
ZLA CAI NAH DOUB Y N 31
ZLA CAF CAA DOUB Y N 32
ZLA CAF CAE SING Y N 33
ZLA CAA CAB SING Y N 34
ZLA CAR NAS SING Y N 35
ZLA CAR CAQ DOUB Y N 36
ZLA CAY CAU SING Y N 37
ZLA NAS NAO SING Y N 38
ZLA CAU CAZ SING N N 39
ZLA CAQ CAN SING N N 40
ZLA CAQ NAP SING Y N 41
ZLA NAL CAN SING N N 42
ZLA NAH CAE SING Y N 43
ZLA CAE CAD DOUB Y N 44
ZLA CAB CAC DOUB Y N 45
ZLA NAO NAP DOUB Y N 46
ZLA CAZ CBA SING N N 47
ZLA CAZ CBB SING N N 48
ZLA CAD CAC SING Y N 49
ZLA CBA CBB SING N N 50
ZLA CAA H1 SING N N 51
ZLA CAB H2 SING N N 52
ZLA CAC H3 SING N N 53
ZLA CAD H4 SING N N 54
ZLA CAJ H5 SING N N 55
ZLA CAN H6 SING N N 56
ZLA CAN H7 SING N N 57
ZLA CAR H8 SING N N 58
ZLA CAW H9 SING N N 59
ZLA CAY H10 SING N N 60
ZLA CAZ H11 SING N N 61
ZLA CBA H12 SING N N 62
ZLA CBA H13 SING N N 63
ZLA CBB H14 SING N N 64
ZLA CBB H15 SING N N 65
ZLA CBC H16 SING N N 66
ZLA CBD H17 SING N N 67
ZLA CBD H18 SING N N 68
ZLA CBE H19 SING N N 69
ZLA CBE H20 SING N N 70
ZLA CBF H21 SING N N 71
ZLA CBF H22 SING N N 72
ZLA CBK H23 SING N N 73
ZLA CBK H24 SING N N 74
ZLA CBL H25 SING N N 75
ZLA CBL H26 SING N N 76
ZLA CBM H27 SING N N 77
ZLA CBM H28 SING N N 78
ZLA CBN H29 SING N N 79
ZLA CBN H30 SING N N 80
ZLA CBO H31 SING N N 81
ZLA CBO H32 SING N N 82
ZLA NAL H33 SING N N 83
ZLA NBH H34 SING N N 84
ZLA OBQ H35 SING N N 85
#
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
ZLA SMILES ACDLabs 12.01 O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1cnc2ccccc2n1)C1CC1
ZLA InChI InChI 1.03 InChI=1S/C33H35N7O4/c41-29(37-33(32(43)44)12-4-1-5-13-33)16-20-14-24(21-8-9-21)30(25(15-20)22-10-11-22)40-19-23(38-39-40)17-35-31(42)28-18-34-26-6-2-3-7-27(26)36-28/h2-3,6-7,14-15,18-19,21-22H,1,4-5,8-13,16-17H2,(H,35,42)(H,37,41)(H,43,44)
ZLA InChIKey InChI 1.03 BZXDUAKTLARJRN-UHFFFAOYSA-N
ZLA SMILES_CANONICAL CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7
ZLA SMILES CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5cnc6ccccc6n5)nn4)c(c2)C7CC7
ZLA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)ncc(n2)C(=O)NCc3cn(nn3)c4c(cc(cc4C5CC5)CC(=O)NC6(CCCCC6)C(=O)O)C7CC7
ZLA SMILES "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)ncc(n2)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
ZLA "SYSTEMATIC NAME" ACDLabs 12.01 "1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid"
ZLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-[3,5-dicyclopropyl-4-[4-[(quinoxalin-2-ylcarbonylamino)methyl]-1,2,3-triazol-1-yl]phenyl]ethanoylamino]cyclohexane-1-carboxylic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZLA 'Create component' 2021-05-04 RCSB
ZLA 'Initial release' 2021-09-29 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
ZLA CAA C 4.359 -2.707 1
ZLA CAB C 3.000 -3.477 2
ZLA CAC C 3.000 -5.040 3
ZLA CAD C 4.359 -5.811 4
ZLA CAE C 5.700 -5.009 5
ZLA CAF C 5.700 -3.509 6
ZLA CAI C 8.298 -5.009 7
ZLA CAJ C 8.298 -3.509 8
ZLA CAK C 9.597 -5.759 9
ZLA CAN C 12.195 -5.759 10
ZLA CAQ C 13.494 -5.009 11
ZLA CAR C 13.651 -3.517 12
ZLA CAT C 15.728 -1.835 13
ZLA CAU C 17.220 -1.678 14
ZLA CAV C 14.847 -0.621 15
ZLA CAW C 15.457 0.749 16
ZLA CAX C 16.948 0.906 17
ZLA CAY C 17.830 -0.307 18
ZLA CAZ C 18.102 -2.891 19
ZLA CBA C 18.259 -4.383 20
ZLA CBB C 19.472 -3.501 21
ZLA CBC C 13.355 -0.778 22
ZLA CBD C 12.141 -1.660 23
ZLA CBE C 11.985 -0.168 24
ZLA CBF C 17.559 2.276 25
ZLA CBG C 19.050 2.433 26
ZLA CBJ C 21.152 3.960 27
ZLA CBK C 23.736 4.232 28
ZLA CBL C 22.366 4.842 29
ZLA CBM C 21.309 2.468 30
ZLA CBN C 22.679 1.858 31
ZLA CBO C 23.893 2.740 32
ZLA CBP C 20.995 5.452 33
ZLA NAG N 6.999 -2.759 34
ZLA NAH N 6.999 -5.759 35
ZLA NAL N 10.896 -5.009 36
ZLA NAO N 15.868 -4.504 37
ZLA NAP N 14.865 -5.619 38
ZLA NAS N 15.118 -3.205 39
ZLA NBH N 19.660 3.803 40
ZLA OAM O 9.597 -7.259 41
ZLA OBI O 19.932 1.220 42
ZLA OBQ O 19.625 6.062 43
ZLA OBR O 22.209 6.334 44
#
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
ZLA CBM CBN SINGLE NONE 1
ZLA CBM CBJ SINGLE NONE 2
ZLA OBR CBP DOUBLE NONE 3
ZLA OBQ CBP SINGLE NONE 4
ZLA CBP CBJ SINGLE NONE 5
ZLA CBN CBO SINGLE NONE 6
ZLA CBJ CBL SINGLE NONE 7
ZLA CBJ NBH SINGLE NONE 8
ZLA CBO CBK SINGLE NONE 9
ZLA CBE CBD SINGLE NONE 10
ZLA CBE CBC SINGLE NONE 11
ZLA CBD CBC SINGLE NONE 12
ZLA CBL CBK SINGLE NONE 13
ZLA NBH CBG SINGLE NONE 14
ZLA CBC CAV SINGLE NONE 15
ZLA CBG OBI DOUBLE NONE 16
ZLA CBG CBF SINGLE NONE 17
ZLA CAW CAV DOUBLE NONE 18
ZLA CAW CAX SINGLE NONE 19
ZLA CBF CAX SINGLE NONE 20
ZLA CAV CAT SINGLE NONE 21
ZLA CAJ NAG DOUBLE NONE 22
ZLA CAJ CAI SINGLE NONE 23
ZLA NAG CAF SINGLE NONE 24
ZLA OAM CAK DOUBLE NONE 25
ZLA CAX CAY DOUBLE NONE 26
ZLA CAK CAI SINGLE NONE 27
ZLA CAK NAL SINGLE NONE 28
ZLA CAT NAS SINGLE NONE 29
ZLA CAT CAU DOUBLE NONE 30
ZLA CAI NAH DOUBLE NONE 31
ZLA CAF CAA DOUBLE NONE 32
ZLA CAF CAE SINGLE NONE 33
ZLA CAA CAB SINGLE NONE 34
ZLA CAR NAS SINGLE NONE 35
ZLA CAR CAQ DOUBLE NONE 36
ZLA CAY CAU SINGLE NONE 37
ZLA NAS NAO SINGLE NONE 38
ZLA CAU CAZ SINGLE NONE 39
ZLA CAQ CAN SINGLE NONE 40
ZLA CAQ NAP SINGLE NONE 41
ZLA NAL CAN SINGLE NONE 42
ZLA NAH CAE SINGLE NONE 43
ZLA CAE CAD DOUBLE NONE 44
ZLA CAB CAC DOUBLE NONE 45
ZLA NAO NAP DOUBLE NONE 46
ZLA CAZ CBA SINGLE NONE 47
ZLA CAZ CBB SINGLE NONE 48
ZLA CAD CAC SINGLE NONE 49
ZLA CBA CBB SINGLE NONE 50
#
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
ZLA MurckoScaffold S1 scaffold O=C(Cc1cc(C2CC2)c(-n2cc(CNC(=O)c3cnc4ccccc4n3)nn2)c(C2CC2)c1)NC1CCCCC1 InChI=1S/C32H35N7O2/c40-30(35-23-6-2-1-3-7-23)16-20-14-25(21-10-11-21)31(26(15-20)22-12-13-22)39-19-24(37-38-39)17-34-32(41)29-18-33-27-8-4-5-9-28(27)36-29/h4-5,8-9,14-15,18-19,21-23H,1-3,6-7,10-13,16-17H2,(H,34,41)(H,35,40) ORAYVHSEUIYAJH-UHFFFAOYSA-N
ZLA amide F1 fragment CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) DLFVBJFMPXGRIB-UHFFFAOYSA-N
ZLA cyclohexane F2 fragment C1CCCCC1 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 XDTMQSROBMDMFD-UHFFFAOYSA-N
ZLA cyclopropane F3 fragment C1CC1 InChI=1S/C3H6/c1-2-3-1/h1-3H2 LVZWSLJZHVFIQJ-UHFFFAOYSA-N
ZLA peptide F4 fragment NCC=O InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2 LYIIBVSRGJSHAV-UHFFFAOYSA-N
ZLA phenyl F5 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
ZLA pyrazine F6 fragment c1cnccn1 InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H KYQCOXFCLRTKLS-UHFFFAOYSA-N
ZLA quinoxaline F7 fragment c1ccc2nccnc2c1 InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H XSCHRSMBECNVNS-UHFFFAOYSA-N
ZLA 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
ZLA CAA S1 1
ZLA CAB S1 1
ZLA CAC S1 1
ZLA CAD S1 1
ZLA CAE S1 1
ZLA CAF S1 1
ZLA CAI S1 1
ZLA CAJ S1 1
ZLA CAK S1 1
ZLA CAN S1 1
ZLA CAQ S1 1
ZLA CAR S1 1
ZLA CAT S1 1
ZLA CAU S1 1
ZLA CAV S1 1
ZLA CAW S1 1
ZLA CAX S1 1
ZLA CAY S1 1
ZLA CAZ S1 1
ZLA CBA S1 1
ZLA CBB S1 1
ZLA CBC S1 1
ZLA CBD S1 1
ZLA CBE S1 1
ZLA CBF S1 1
ZLA CBG S1 1
ZLA CBJ S1 1
ZLA CBK S1 1
ZLA CBL S1 1
ZLA CBM S1 1
ZLA CBN S1 1
ZLA CBO S1 1
ZLA NAG S1 1
ZLA NAH S1 1
ZLA NAL S1 1
ZLA NAO S1 1
ZLA NAP S1 1
ZLA NAS S1 1
ZLA NBH S1 1
ZLA OAM S1 1
ZLA OBI S1 1
ZLA NAL F1 1
ZLA CAK F1 1
ZLA OAM F1 1
ZLA CAI F1 1
ZLA NBH F1 2
ZLA CBG F1 2
ZLA OBI F1 2
ZLA CBF F1 2
ZLA CBJ F2 1
ZLA CBM F2 1
ZLA CBN F2 1
ZLA CBO F2 1
ZLA CBK F2 1
ZLA CBL F2 1
ZLA CAZ F3 1
ZLA CBA F3 1
ZLA CBB F3 1
ZLA CBC F3 2
ZLA CBE F3 2
ZLA CBD F3 2
ZLA OBR F4 1
ZLA CBP F4 1
ZLA CBJ F4 1
ZLA NBH F4 1
ZLA CAA F5 1
ZLA CAF F5 1
ZLA CAE F5 1
ZLA CAD F5 1
ZLA CAC F5 1
ZLA CAB F5 1
ZLA CAT F5 2
ZLA CAV F5 2
ZLA CAW F5 2
ZLA CAX F5 2
ZLA CAY F5 2
ZLA CAU F5 2
ZLA CAE F6 1
ZLA CAF F6 1
ZLA NAG F6 1
ZLA CAJ F6 1
ZLA CAI F6 1
ZLA NAH F6 1
ZLA CAB F7 1
ZLA CAC F7 1
ZLA CAD F7 1
ZLA CAE F7 1
ZLA CAF F7 1
ZLA CAA F7 1
ZLA NAG F7 1
ZLA CAJ F7 1
ZLA CAI F7 1
ZLA NAH F7 1
ZLA CAI F8 1
ZLA CAK F8 1
ZLA NAL F8 1
ZLA CAN F8 1
ZLA CAQ F8 1
ZLA CAR F8 1
ZLA NAS F8 1
ZLA CAT F8 1
ZLA NAO F8 1
ZLA NAP F8 1
#
_pdbe_chem_comp_rdkit_properties.comp_id ZLA
_pdbe_chem_comp_rdkit_properties.exactmw 593.275
_pdbe_chem_comp_rdkit_properties.amw 593.688
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 11
_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 9
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 44
_pdbe_chem_comp_rdkit_properties.NumAtoms 79
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 11
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 2
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.424
_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 303.404
_pdbe_chem_comp_rdkit_properties.tpsa 151.990
_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.450
_pdbe_chem_comp_rdkit_properties.CrippenMR 157.119
_pdbe_chem_comp_rdkit_properties.chi0v 21.263
_pdbe_chem_comp_rdkit_properties.chi1v 11.926
_pdbe_chem_comp_rdkit_properties.chi2v 5.652
_pdbe_chem_comp_rdkit_properties.chi3v 5.652
_pdbe_chem_comp_rdkit_properties.chi4v 3.612
_pdbe_chem_comp_rdkit_properties.chi0n 56.263
_pdbe_chem_comp_rdkit_properties.chi1n 29.229
_pdbe_chem_comp_rdkit_properties.chi2n 5.652
_pdbe_chem_comp_rdkit_properties.chi3n 5.652
_pdbe_chem_comp_rdkit_properties.chi4n 3.612
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -4.670
_pdbe_chem_comp_rdkit_properties.kappa1 8.955
_pdbe_chem_comp_rdkit_properties.kappa2 11.440
_pdbe_chem_comp_rdkit_properties.kappa3 5.780
_pdbe_chem_comp_rdkit_properties.Phi 2.328
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
ZLA UniChem SureChEMBL SCHEMBL22802598
ZLA UniChem PubChem 155411340
#
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
ZLA CAA 7.737 2.398 0.139 ETKDGv3 1
ZLA CAB 7.904 2.567 1.600 ETKDGv3 2
ZLA CAC 7.423 1.642 2.444 ETKDGv3 3
ZLA CAD 6.724 0.447 1.919 ETKDGv3 4
ZLA CAE 6.577 0.298 0.596 ETKDGv3 5
ZLA CAF 7.105 1.315 -0.332 ETKDGv3 6
ZLA CAI 5.757 -0.978 -1.247 ETKDGv3 7
ZLA CAJ 6.296 0.054 -2.181 ETKDGv3 8
ZLA CAK 5.010 -2.139 -1.770 ETKDGv3 9
ZLA CAN 3.423 -4.042 -1.245 ETKDGv3 10
ZLA CAQ 2.148 -3.260 -1.283 ETKDGv3 11
ZLA CAR 1.507 -2.790 -0.224 ETKDGv3 12
ZLA CAT -0.150 -0.888 0.050 ETKDGv3 13
ZLA CAU -1.046 -1.234 1.003 ETKDGv3 14
ZLA CAV 0.139 0.556 -0.207 ETKDGv3 15
ZLA CAW -0.537 1.496 0.475 ETKDGv3 16
ZLA CAX -1.495 1.121 1.536 ETKDGv3 17
ZLA CAY -1.721 -0.176 1.794 ETKDGv3 18
ZLA CAZ -1.353 -2.681 1.305 ETKDGv3 19
ZLA CBA -2.832 -3.044 1.367 ETKDGv3 20
ZLA CBB -2.007 -3.450 0.162 ETKDGv3 21
ZLA CBC 1.125 0.976 -1.270 ETKDGv3 22
ZLA CBD 2.202 1.959 -0.821 ETKDGv3 23
ZLA CBE 2.556 0.503 -1.043 ETKDGv3 24
ZLA CBF -2.277 2.195 2.239 ETKDGv3 25
ZLA CBG -3.399 2.645 1.355 ETKDGv3 26
ZLA CBJ -5.483 1.907 0.047 ETKDGv3 27
ZLA CBK -6.121 -0.587 0.086 ETKDGv3 28
ZLA CBL -6.624 0.863 0.188 ETKDGv3 29
ZLA CBM -4.709 1.628 -1.271 ETKDGv3 30
ZLA CBN -4.174 0.191 -1.324 ETKDGv3 31
ZLA CBO -5.319 -0.818 -1.199 ETKDGv3 32
ZLA CBP -6.117 3.284 0.021 ETKDGv3 33
ZLA NAG 6.917 1.109 -1.735 ETKDGv3 34
ZLA NAH 5.901 -0.835 0.042 ETKDGv3 35
ZLA NAL 4.528 -3.159 -0.881 ETKDGv3 36
ZLA NAO 0.670 -1.882 -2.104 ETKDGv3 37
ZLA NAP 1.605 -2.666 -2.462 ETKDGv3 38
ZLA NAS 0.516 -1.903 -0.715 ETKDGv3 39
ZLA NBH -4.564 1.818 1.200 ETKDGv3 40
ZLA OAM 4.769 -2.223 -3.005 ETKDGv3 41
ZLA OBI -3.283 3.721 0.708 ETKDGv3 42
ZLA OBQ -6.342 3.943 -1.185 ETKDGv3 43
ZLA OBR -6.495 3.820 1.098 ETKDGv3 44
ZLA H1 8.126 3.148 -0.539 ETKDGv3 45
ZLA H2 8.415 3.440 1.985 ETKDGv3 46
ZLA H3 7.544 1.766 3.513 ETKDGv3 47
ZLA H4 6.334 -0.295 2.604 ETKDGv3 48
ZLA H5 6.172 -0.065 -3.250 ETKDGv3 49
ZLA H6 3.331 -4.852 -0.490 ETKDGv3 50
ZLA H7 3.616 -4.513 -2.232 ETKDGv3 51
ZLA H8 1.764 -2.945 0.816 ETKDGv3 52
ZLA H9 -0.374 2.546 0.263 ETKDGv3 53
ZLA H10 -2.435 -0.461 2.558 ETKDGv3 54
ZLA H11 -0.681 -3.269 1.965 ETKDGv3 55
ZLA H12 -3.074 -3.888 2.047 ETKDGv3 56
ZLA H13 -3.554 -2.232 1.147 ETKDGv3 57
ZLA H14 -1.753 -4.531 0.132 ETKDGv3 58
ZLA H15 -2.241 -2.866 -0.754 ETKDGv3 59
ZLA H16 0.804 1.058 -2.330 ETKDGv3 60
ZLA H17 2.576 2.634 -1.619 ETKDGv3 61
ZLA H18 2.199 2.251 0.251 ETKDGv3 62
ZLA H19 3.128 0.315 -1.975 ETKDGv3 63
ZLA H20 2.750 -0.055 -0.101 ETKDGv3 64
ZLA H21 -2.687 1.828 3.206 ETKDGv3 65
ZLA H22 -1.608 3.052 2.471 ETKDGv3 66
ZLA H23 -6.995 -1.274 0.095 ETKDGv3 67
ZLA H24 -5.497 -0.839 0.968 ETKDGv3 68
ZLA H25 -7.382 1.028 -0.611 ETKDGv3 69
ZLA H26 -7.140 0.995 1.165 ETKDGv3 70
ZLA H27 -5.379 1.780 -2.147 ETKDGv3 71
ZLA H28 -3.859 2.333 -1.387 ETKDGv3 72
ZLA H29 -3.651 0.030 -2.292 ETKDGv3 73
ZLA H30 -3.436 0.026 -0.511 ETKDGv3 74
ZLA H31 -4.902 -1.847 -1.191 ETKDGv3 75
ZLA H32 -5.993 -0.728 -2.079 ETKDGv3 76
ZLA H33 4.898 -3.212 0.095 ETKDGv3 77
ZLA H34 -4.722 1.087 1.929 ETKDGv3 78
ZLA H35 -6.784 4.854 -1.205 ETKDGv3 79
#