data_ZVV # _chem_comp.id ZVV _chem_comp.name "N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 F3 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 464.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZVV _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 4BFV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.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 ZVV FAE FAE F 0 1 N N N -66.671 -15.078 19.997 -8.268 -0.152 1.048 FAE ZVV 1 ZVV CBF CBF C 0 1 N N N -67.076 -14.038 20.725 -6.950 -0.323 0.612 CBF ZVV 2 ZVV FAF FAF F 0 1 N N N -67.940 -14.449 21.646 -6.231 -1.042 1.573 FAF ZVV 3 ZVV FAG FAG F 0 1 N N N -67.663 -13.139 19.945 -6.946 -1.028 -0.596 FAG ZVV 4 ZVV CBA CBA C 0 1 Y N N -65.887 -13.434 21.417 -6.308 1.025 0.410 CBA ZVV 5 ZVV CAO CAO C 0 1 Y N N -64.771 -14.248 21.638 -7.028 2.177 0.655 CAO ZVV 6 ZVV CAK CAK C 0 1 Y N N -63.671 -13.691 22.282 -6.441 3.415 0.470 CAK ZVV 7 ZVV CAJ CAJ C 0 1 Y N N -63.663 -12.349 22.703 -5.129 3.509 0.038 CAJ ZVV 8 ZVV CAN CAN C 0 1 Y N N -64.774 -11.552 22.488 -4.399 2.365 -0.211 CAN ZVV 9 ZVV CAZ CAZ C 0 1 Y N N -65.884 -12.099 21.837 -4.984 1.112 -0.020 CAZ ZVV 10 ZVV CAW CAW C 0 1 N N N -67.023 -11.138 21.648 -4.205 -0.118 -0.278 CAW ZVV 11 ZVV OAD OAD O 0 1 N N N -68.077 -11.272 22.254 -4.718 -1.207 -0.116 OAD ZVV 12 ZVV NAT NAT N 0 1 N N N -66.780 -10.138 20.822 -2.925 -0.030 -0.693 NAT ZVV 13 ZVV CBD CBD C 0 1 N N S -67.707 -9.073 20.591 -2.153 -1.249 -0.949 CBD ZVV 14 ZVV CAB CAB C 0 1 N N N -66.996 -7.982 19.803 -2.428 -1.737 -2.373 CAB ZVV 15 ZVV CBC CBC C 0 1 Y N N -68.959 -9.485 19.928 -0.684 -0.955 -0.794 CBC ZVV 16 ZVV NBE NBE N 0 1 Y N N -70.162 -9.384 20.504 0.231 -1.723 -0.128 NBE ZVV 17 ZVV CAC CAC C 0 1 N N N -70.460 -8.870 21.862 -0.017 -2.986 0.572 CAC ZVV 18 ZVV NAS NAS N 0 1 Y N N -69.095 -9.964 18.675 -0.048 0.076 -1.274 NAS ZVV 19 ZVV NAR NAR N 0 1 Y N N -70.464 -10.197 18.443 1.196 0.016 -0.955 NAR ZVV 20 ZVV CBB CBB C 0 1 Y N N -71.015 -9.822 19.598 1.423 -1.069 -0.251 CBB ZVV 21 ZVV SAV SAV S 0 1 N N N -72.734 -9.874 19.883 2.974 -1.584 0.408 SAV ZVV 22 ZVV CAQ CAQ C 0 1 N N N -72.918 -11.026 21.233 4.026 -0.228 -0.166 CAQ ZVV 23 ZVV CAP CAP C 0 1 N N N -72.206 -12.368 21.023 5.464 -0.465 0.300 CAP ZVV 24 ZVV OAU OAU O 0 1 N N N -72.560 -12.895 19.752 6.294 0.605 -0.154 OAU ZVV 25 ZVV CAY CAY C 0 1 Y N N -71.845 -13.862 19.068 7.611 0.548 0.178 CAY ZVV 26 ZVV CAX CAX C 0 1 Y N N -72.116 -14.103 17.715 8.475 1.554 -0.229 CAX ZVV 27 ZVV CAA CAA C 0 1 N N N -73.182 -13.321 16.985 7.954 2.713 -1.040 CAA ZVV 28 ZVV CAM CAM C 0 1 Y N N -70.855 -14.609 19.700 8.092 -0.515 0.929 CAM ZVV 29 ZVV CAI CAI C 0 1 Y N N -70.155 -15.601 19.005 9.431 -0.571 1.265 CAI ZVV 30 ZVV CAH CAH C 0 1 Y N N -70.446 -15.833 17.660 10.291 0.431 0.853 CAH ZVV 31 ZVV CAL CAL C 0 1 Y N N -71.425 -15.085 17.018 9.813 1.493 0.109 CAL ZVV 32 ZVV HAO HAO H 0 1 N N N -64.764 -15.279 21.318 -8.052 2.111 0.991 HAO ZVV 33 ZVV HAK HAK H 0 1 N N N -62.801 -14.305 22.463 -7.008 4.314 0.662 HAK ZVV 34 ZVV HAJ HAJ H 0 1 N N N -62.791 -11.941 23.193 -4.677 4.479 -0.105 HAJ ZVV 35 ZVV HAN HAN H 0 1 N N N -64.783 -10.524 22.818 -3.375 2.440 -0.548 HAN ZVV 36 ZVV HAT HAT H 0 1 N N N -65.907 -10.124 20.335 -2.516 0.839 -0.822 HAT ZVV 37 ZVV HBD HBD H 0 1 N N N -67.977 -8.640 21.565 -2.447 -2.021 -0.238 HBD ZVV 38 ZVV HAB1 HAB1 H 0 0 N N N -67.693 -7.152 19.614 -1.854 -2.644 -2.564 HAB1 ZVV 39 ZVV HAB2 HAB2 H 0 0 N N N -66.135 -7.614 20.381 -3.491 -1.950 -2.486 HAB2 ZVV 40 ZVV HAB3 HAB3 H 0 0 N N N -66.646 -8.392 18.844 -2.135 -0.965 -3.085 HAB3 ZVV 41 ZVV HAC1 HAC1 H 0 0 N N N -71.544 -8.915 22.042 0.116 -3.817 -0.120 HAC1 ZVV 42 ZVV HAC2 HAC2 H 0 0 N N N -69.938 -9.486 22.610 0.684 -3.086 1.400 HAC2 ZVV 43 ZVV HAC3 HAC3 H 0 0 N N N -70.118 -7.827 21.942 -1.037 -2.994 0.957 HAC3 ZVV 44 ZVV HAQ1 HAQ1 H 0 0 N N N -72.510 -10.559 22.142 4.000 -0.184 -1.255 HAQ1 ZVV 45 ZVV HAQ2 HAQ2 H 0 0 N N N -73.991 -11.224 21.372 3.661 0.713 0.244 HAQ2 ZVV 46 ZVV HAP1 HAP1 H 0 0 N N N -71.117 -12.217 21.068 5.490 -0.510 1.389 HAP1 ZVV 47 ZVV HAP2 HAP2 H 0 0 N N N -72.511 -13.073 21.811 5.828 -1.407 -0.111 HAP2 ZVV 48 ZVV HAM HAM H 0 1 N N N -70.625 -14.421 20.738 7.421 -1.297 1.251 HAM ZVV 49 ZVV HAA1 HAA1 H 0 0 N N N -72.734 -12.425 16.531 7.633 3.510 -0.369 HAA1 ZVV 50 ZVV HAA2 HAA2 H 0 0 N N N -73.623 -13.950 16.197 8.743 3.083 -1.693 HAA2 ZVV 51 ZVV HAA3 HAA3 H 0 0 N N N -73.966 -13.019 17.695 7.108 2.383 -1.643 HAA3 ZVV 52 ZVV HAL HAL H 0 1 N N N -71.648 -15.267 15.977 10.485 2.276 -0.208 HAL ZVV 53 ZVV HAI HAI H 0 1 N N N -69.395 -16.183 19.506 9.807 -1.398 1.849 HAI ZVV 54 ZVV HAH HAH H 0 1 N N N -69.909 -16.596 17.117 11.337 0.385 1.117 HAH ZVV 55 # 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 ZVV FAE CBF SING N N 1 ZVV CBF FAF SING N N 2 ZVV CBF FAG SING N N 3 ZVV CBF CBA SING N N 4 ZVV CBA CAO SING Y N 5 ZVV CBA CAZ DOUB Y N 6 ZVV CAO CAK DOUB Y N 7 ZVV CAK CAJ SING Y N 8 ZVV CAJ CAN DOUB Y N 9 ZVV CAN CAZ SING Y N 10 ZVV CAZ CAW SING N N 11 ZVV CAW OAD DOUB N N 12 ZVV CAW NAT SING N N 13 ZVV NAT CBD SING N N 14 ZVV CBD CAB SING N N 15 ZVV CBD CBC SING N N 16 ZVV CBC NBE SING Y N 17 ZVV CBC NAS DOUB Y N 18 ZVV NBE CAC SING N N 19 ZVV NBE CBB SING Y N 20 ZVV NAS NAR SING Y N 21 ZVV NAR CBB DOUB Y N 22 ZVV CBB SAV SING N N 23 ZVV SAV CAQ SING N N 24 ZVV CAQ CAP SING N N 25 ZVV CAP OAU SING N N 26 ZVV OAU CAY SING N N 27 ZVV CAY CAX SING Y N 28 ZVV CAY CAM DOUB Y N 29 ZVV CAX CAA SING N N 30 ZVV CAX CAL DOUB Y N 31 ZVV CAM CAI SING Y N 32 ZVV CAI CAH DOUB Y N 33 ZVV CAH CAL SING Y N 34 ZVV CAO HAO SING N N 35 ZVV CAK HAK SING N N 36 ZVV CAJ HAJ SING N N 37 ZVV CAN HAN SING N N 38 ZVV NAT HAT SING N N 39 ZVV CBD HBD SING N N 40 ZVV CAB HAB1 SING N N 41 ZVV CAB HAB2 SING N N 42 ZVV CAB HAB3 SING N N 43 ZVV CAC HAC1 SING N N 44 ZVV CAC HAC2 SING N N 45 ZVV CAC HAC3 SING N N 46 ZVV CAQ HAQ1 SING N N 47 ZVV CAQ HAQ2 SING N N 48 ZVV CAP HAP1 SING N N 49 ZVV CAP HAP2 SING N N 50 ZVV CAM HAM SING N N 51 ZVV CAA HAA1 SING N N 52 ZVV CAA HAA2 SING N N 53 ZVV CAA HAA3 SING N N 54 ZVV CAL HAL SING N N 55 ZVV CAI HAI SING N N 56 ZVV CAH HAH SING N N 57 # 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 ZVV SMILES ACDLabs 12.01 "FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccccc2C)n3C)C" ZVV InChI InChI 1.03 "InChI=1S/C22H23F3N4O2S/c1-14-8-4-7-11-18(14)31-12-13-32-21-28-27-19(29(21)3)15(2)26-20(30)16-9-5-6-10-17(16)22(23,24)25/h4-11,15H,12-13H2,1-3H3,(H,26,30)/t15-/m0/s1" ZVV InChIKey InChI 1.03 AERPCBWEQRGXHO-HNNXBMFYSA-N ZVV SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C" ZVV SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccccc3C)n2C" ZVV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc3C(F)(F)F" ZVV SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1OCCSc2nnc(n2C)C(C)NC(=O)c3ccccc3C(F)(F)F" # 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 ZVV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide" ZVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1S)-1-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZVV "Create component" 2013-03-22 EBI ZVV "Initial release" 2013-05-15 RCSB ZVV "Modify descriptor" 2014-09-05 RCSB #