data_ZVS # _chem_comp.id ZVS _chem_comp.name "N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F4 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 468.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZVS _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 4BFS _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 ZVS FAE FAE F 0 1 N N N -8.787 -54.258 -16.114 -8.453 -0.104 1.163 FAE ZVS 1 ZVS CBF CBF C 0 1 N N N -8.813 -55.442 -15.509 -7.142 -0.295 0.714 CBF ZVS 2 ZVS FAF FAF F 0 1 N N N -7.612 -56.030 -15.580 -6.392 -0.922 1.714 FAF ZVS 3 ZVS FAG FAG F 0 1 N N N -9.684 -56.177 -16.170 -7.154 -1.097 -0.432 FAG ZVS 4 ZVS CBA CBA C 0 1 Y N N -9.259 -55.230 -14.068 -6.523 1.040 0.386 CBA ZVS 5 ZVS CAK CAK C 0 1 Y N N -9.111 -53.936 -13.551 -7.253 2.199 0.550 CAK ZVS 6 ZVS CAI CAI C 0 1 Y N N -9.490 -53.645 -12.246 -6.688 3.425 0.249 CAI ZVS 7 ZVS CAH CAH C 0 1 Y N N -10.031 -54.647 -11.437 -5.387 3.498 -0.218 CAH ZVS 8 ZVS CAJ CAJ C 0 1 Y N N -10.185 -55.935 -11.931 -4.646 2.347 -0.387 CAJ ZVS 9 ZVS CAZ CAZ C 0 1 Y N N -9.807 -56.236 -13.240 -5.209 1.107 -0.080 CAZ ZVS 10 ZVS CAW CAW C 0 1 N N N -10.015 -57.664 -13.674 -4.419 -0.131 -0.252 CAW ZVS 11 ZVS OAC OAC O 0 1 N N N -9.021 -58.374 -13.826 -4.914 -1.209 0.011 OAC ZVS 12 ZVS NAT NAT N 0 1 N N N -11.276 -58.102 -13.843 -3.150 -0.063 -0.702 NAT ZVS 13 ZVS CBD CBD C 0 1 N N S -11.579 -59.472 -14.256 -2.367 -1.289 -0.873 CBD ZVS 14 ZVS CAA CAA C 0 1 N N N -13.015 -59.829 -13.915 -2.666 -1.898 -2.245 CAA ZVS 15 ZVS CBC CBC C 0 1 Y N N -11.310 -59.594 -15.712 -0.899 -0.965 -0.776 CBC ZVS 16 ZVS NBE NBE N 0 1 Y N N -10.441 -60.453 -16.286 0.040 -1.664 -0.069 NBE ZVS 17 ZVS CAB CAB C 0 1 N N N -9.599 -61.479 -15.623 -0.175 -2.868 0.739 CAB ZVS 18 ZVS NAS NAS N 0 1 Y N N -11.884 -58.821 -16.681 -0.288 0.030 -1.354 NAS ZVS 19 ZVS NAR NAR N 0 1 Y N N -11.358 -59.219 -17.923 0.963 0.010 -1.059 NAR ZVS 20 ZVS CBB CBB C 0 1 Y N N -10.493 -60.202 -17.595 1.220 -1.008 -0.272 CBB ZVS 21 ZVS SAV SAV S 0 1 N N N -9.540 -61.084 -18.788 2.792 -1.449 0.392 SAV ZVS 22 ZVS CAQ CAQ C 0 1 N N N -8.000 -60.279 -18.626 3.812 -0.133 -0.317 CAQ ZVS 23 ZVS CAP CAP C 0 1 N N N -7.957 -59.358 -19.825 5.263 -0.313 0.135 CAP ZVS 24 ZVS OAU OAU O 0 1 N N N -7.908 -58.034 -19.322 6.069 0.726 -0.424 OAU ZVS 25 ZVS CAY CAY C 0 1 Y N N -8.471 -56.980 -19.967 7.393 0.712 -0.118 CAY ZVS 26 ZVS CAN CAN C 0 1 Y N N -9.047 -57.105 -21.239 8.234 1.691 -0.627 CAN ZVS 27 ZVS CAO CAO C 0 1 Y N N -8.447 -55.762 -19.300 7.905 -0.278 0.707 CAO ZVS 28 ZVS CAM CAM C 0 1 Y N N -9.007 -54.648 -19.911 9.251 -0.291 1.018 CAM ZVS 29 ZVS CAX CAX C 0 1 Y N N -9.582 -54.762 -21.178 10.090 0.684 0.505 CAX ZVS 30 ZVS FAD FAD F 0 1 N N N -10.111 -53.661 -21.729 11.406 0.670 0.809 FAD ZVS 31 ZVS CAL CAL C 0 1 Y N N -9.609 -55.985 -21.857 9.579 1.676 -0.315 CAL ZVS 32 ZVS HAK HAK H 0 1 N N N -8.698 -53.156 -14.174 -8.269 2.149 0.914 HAK ZVS 33 ZVS HAI HAI H 0 1 N N N -9.366 -52.645 -11.858 -7.263 4.330 0.380 HAI ZVS 34 ZVS HAH HAH H 0 1 N N N -10.330 -54.419 -10.425 -4.951 4.458 -0.451 HAH ZVS 35 ZVS HAJ HAJ H 0 1 N N N -10.599 -56.707 -11.300 -3.632 2.405 -0.752 HAJ ZVS 36 ZVS HAT HAT H 0 1 N N N -12.033 -57.469 -13.681 -2.756 0.798 -0.912 HAT ZVS 37 ZVS HBD HBD H 0 1 N N N -10.915 -60.163 -13.716 -2.635 -2.003 -0.094 HBD ZVS 38 ZVS HAA1 HAA1 H 0 0 N N N -13.222 -60.861 -14.233 -2.083 -2.810 -2.372 HAA1 ZVS 39 ZVS HAA2 HAA2 H 0 0 N N N -13.166 -59.743 -12.829 -3.728 -2.132 -2.315 HAA2 ZVS 40 ZVS HAA3 HAA3 H 0 0 N N N -13.697 -59.141 -14.436 -2.399 -1.184 -3.024 HAA3 ZVS 41 ZVS HAB1 HAB1 H 0 0 N N N -9.003 -62.010 -16.380 -0.045 -3.752 0.115 HAB1 ZVS 42 ZVS HAB2 HAB2 H 0 0 N N N -8.926 -60.991 -14.903 0.545 -2.890 1.556 HAB2 ZVS 43 ZVS HAB3 HAB3 H 0 0 N N N -10.244 -62.196 -15.094 -1.186 -2.856 1.145 HAB3 ZVS 44 ZVS HAQ1 HAQ1 H 0 0 N N N -7.952 -59.706 -17.688 3.762 -0.180 -1.404 HAQ1 ZVS 45 ZVS HAQ2 HAQ2 H 0 0 N N N -7.172 -61.003 -18.656 3.444 0.835 0.023 HAQ2 ZVS 46 ZVS HAP1 HAP1 H 0 0 N N N -7.063 -59.566 -20.431 5.313 -0.266 1.223 HAP1 ZVS 47 ZVS HAP2 HAP2 H 0 0 N N N -8.858 -59.496 -20.441 5.632 -1.281 -0.204 HAP2 ZVS 48 ZVS HAN HAN H 0 1 N N N -9.056 -58.062 -21.739 7.836 2.465 -1.267 HAN ZVS 49 ZVS HAO HAO H 0 1 N N N -7.999 -55.683 -18.320 7.251 -1.039 1.108 HAO ZVS 50 ZVS HAL HAL H 0 1 N N N -10.055 -56.062 -22.838 10.234 2.438 -0.712 HAL ZVS 51 ZVS HAM HAM H 0 1 N N N -8.998 -53.693 -19.406 9.649 -1.062 1.661 HAM ZVS 52 # 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 ZVS FAE CBF SING N N 1 ZVS CBF FAF SING N N 2 ZVS CBF FAG SING N N 3 ZVS CBF CBA SING N N 4 ZVS CBA CAK SING Y N 5 ZVS CBA CAZ DOUB Y N 6 ZVS CAK CAI DOUB Y N 7 ZVS CAI CAH SING Y N 8 ZVS CAH CAJ DOUB Y N 9 ZVS CAJ CAZ SING Y N 10 ZVS CAZ CAW SING N N 11 ZVS CAW OAC DOUB N N 12 ZVS CAW NAT SING N N 13 ZVS NAT CBD SING N N 14 ZVS CBD CAA SING N N 15 ZVS CBD CBC SING N N 16 ZVS CBC NBE SING Y N 17 ZVS CBC NAS DOUB Y N 18 ZVS NBE CAB SING N N 19 ZVS NBE CBB SING Y N 20 ZVS NAS NAR SING Y N 21 ZVS NAR CBB DOUB Y N 22 ZVS CBB SAV SING N N 23 ZVS SAV CAQ SING N N 24 ZVS CAQ CAP SING N N 25 ZVS CAP OAU SING N N 26 ZVS OAU CAY SING N N 27 ZVS CAY CAN SING Y N 28 ZVS CAY CAO DOUB Y N 29 ZVS CAN CAL DOUB Y N 30 ZVS CAO CAM SING Y N 31 ZVS CAM CAX DOUB Y N 32 ZVS CAX FAD SING N N 33 ZVS CAX CAL SING Y N 34 ZVS CAK HAK SING N N 35 ZVS CAI HAI SING N N 36 ZVS CAH HAH SING N N 37 ZVS CAJ HAJ SING N N 38 ZVS NAT HAT SING N N 39 ZVS CBD HBD SING N N 40 ZVS CAA HAA1 SING N N 41 ZVS CAA HAA2 SING N N 42 ZVS CAA HAA3 SING N N 43 ZVS CAB HAB1 SING N N 44 ZVS CAB HAB2 SING N N 45 ZVS CAB HAB3 SING N N 46 ZVS CAQ HAQ1 SING N N 47 ZVS CAQ HAQ2 SING N N 48 ZVS CAP HAP1 SING N N 49 ZVS CAP HAP2 SING N N 50 ZVS CAN HAN SING N N 51 ZVS CAO HAO SING N N 52 ZVS CAL HAL SING N N 53 ZVS CAM HAM SING N N 54 # 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 ZVS SMILES ACDLabs 12.01 "FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C" ZVS InChI InChI 1.03 "InChI=1S/C21H20F4N4O2S/c1-13(26-19(30)16-5-3-4-6-17(16)21(23,24)25)18-27-28-20(29(18)2)32-12-11-31-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,26,30)/t13-/m0/s1" ZVS InChIKey InChI 1.03 MFAPRDBSWRWQBP-ZDUSSCGKSA-N ZVS SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C" ZVS SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C" ZVS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F" ZVS SMILES "OpenEye OEToolkits" 1.9.2 "CC(c1nnc(n1C)SCCOc2ccc(cc2)F)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 ZVS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide" ZVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1S)-1-[5-[2-(4-fluoranylphenoxy)ethylsulfanyl]-4-methyl-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 ZVS "Create component" 2013-03-22 EBI ZVS "Initial release" 2013-05-15 RCSB ZVS "Modify descriptor" 2014-09-05 RCSB #