data_ZVW # _chem_comp.id ZVW _chem_comp.name "N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)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 "C27 H23 F5 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 562.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZVW _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 4BFW _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 ZVW F7 F7 F 0 1 N N N -71.982 -15.911 15.102 -11.564 0.216 -0.951 F7 ZVW 1 ZVW C2 C2 C 0 1 Y N N -72.315 -15.033 16.068 -10.255 0.500 -0.779 C2 ZVW 2 ZVW C1 C1 C 0 1 Y N N -71.603 -15.072 17.286 -9.770 1.755 -1.109 C1 ZVW 3 ZVW C6 C6 C 0 1 Y N N -72.034 -14.119 18.227 -8.431 2.046 -0.934 C6 ZVW 4 ZVW C3 C3 C 0 1 Y N N -73.371 -14.147 15.804 -9.400 -0.462 -0.269 C3 ZVW 5 ZVW C4 C4 C 0 1 Y N N -73.748 -13.230 16.761 -8.060 -0.173 -0.093 C4 ZVW 6 ZVW C5 C5 C 0 1 Y N N -73.082 -13.216 17.982 -7.572 1.081 -0.428 C5 ZVW 7 ZVW O8 O8 O 0 1 N N N -73.524 -12.256 18.974 -6.254 1.367 -0.256 O8 ZVW 8 ZVW C9 C9 C 0 1 N N N -72.758 -11.813 20.105 -5.428 0.326 0.269 C9 ZVW 9 ZVW C10 C10 C 0 1 N N N -73.164 -10.363 20.449 -3.989 0.829 0.391 C10 ZVW 10 ZVW S11 S11 S 0 1 N N N -73.060 -9.278 19.032 -2.942 -0.490 1.056 S11 ZVW 11 ZVW C12 C12 C 0 1 Y N N -71.354 -9.273 18.660 -1.388 0.340 1.090 C12 ZVW 12 ZVW N13 N13 N 0 1 Y N N -70.705 -9.845 17.508 -1.156 1.577 0.716 N13 ZVW 13 ZVW N14 N14 N 0 1 Y N N -69.309 -9.633 17.655 0.089 1.854 0.876 N14 ZVW 14 ZVW N16 N16 N 0 1 Y N N -70.352 -8.743 19.528 -0.200 -0.179 1.517 N16 ZVW 15 ZVW C17 C17 C 0 1 N N N -70.601 -8.036 20.772 0.041 -1.528 2.034 C17 ZVW 16 ZVW C18 C18 C 0 1 Y N N -70.662 -6.566 20.334 0.397 -2.447 0.894 C18 ZVW 17 ZVW C19 C19 C 0 1 Y N N -69.563 -5.703 20.519 1.718 -2.604 0.521 C19 ZVW 18 ZVW C20 C20 C 0 1 Y N N -69.612 -4.363 20.120 2.046 -3.447 -0.525 C20 ZVW 19 ZVW C21 C21 C 0 1 Y N N -70.771 -3.859 19.514 1.049 -4.134 -1.198 C21 ZVW 20 ZVW F24 F24 F 0 1 N N N -70.821 -2.573 19.101 1.368 -4.958 -2.220 F24 ZVW 21 ZVW C22 C22 C 0 1 Y N N -71.870 -4.707 19.308 -0.274 -3.976 -0.822 C22 ZVW 22 ZVW C23 C23 C 0 1 Y N N -71.813 -6.052 19.712 -0.598 -3.137 0.227 C23 ZVW 23 ZVW C15 C15 C 0 1 Y N N -69.087 -8.935 18.898 0.720 0.821 1.358 C15 ZVW 24 ZVW C25 C25 C 0 1 N N S -67.782 -8.541 19.539 2.189 0.743 1.684 C25 ZVW 25 ZVW C26 C26 C 0 1 N N N -67.001 -7.562 18.717 2.465 1.513 2.977 C26 ZVW 26 ZVW N27 N27 N 0 1 N N N -67.072 -9.799 19.649 2.964 1.333 0.590 N27 ZVW 27 ZVW C28 C28 C 0 1 N N N -67.426 -10.828 20.449 4.242 0.955 0.389 C28 ZVW 28 ZVW O29 O29 O 0 1 N N N -68.364 -10.808 21.233 4.751 0.125 1.116 O29 ZVW 29 ZVW C30 C30 C 0 1 Y N N -66.465 -11.976 20.569 5.024 1.551 -0.715 C30 ZVW 30 ZVW C35 C35 C 0 1 Y N N -66.758 -13.254 20.075 6.348 1.161 -0.925 C35 ZVW 31 ZVW C36 C36 C 0 1 N N N -68.093 -13.565 19.409 6.985 0.132 -0.027 C36 ZVW 32 ZVW F38 F38 F 0 1 N N N -69.031 -13.527 20.356 8.305 -0.090 -0.434 F38 ZVW 33 ZVW F37 F37 F 0 1 N N N -68.105 -14.790 18.861 6.976 0.596 1.293 F37 ZVW 34 ZVW F39 F39 F 0 1 N N N -68.334 -12.652 18.466 6.265 -1.065 -0.105 F39 ZVW 35 ZVW C31 C31 C 0 1 Y N N -65.241 -11.736 21.193 4.440 2.500 -1.555 C31 ZVW 36 ZVW C32 C32 C 0 1 Y N N -64.303 -12.756 21.324 5.176 3.051 -2.584 C32 ZVW 37 ZVW C33 C33 C 0 1 Y N N -64.585 -14.033 20.844 6.489 2.665 -2.784 C33 ZVW 38 ZVW C34 C34 C 0 1 Y N N -65.808 -14.280 20.221 7.072 1.720 -1.958 C34 ZVW 39 ZVW H1 H1 H 0 1 N N N -70.801 -15.769 17.478 -10.439 2.505 -1.503 H1 ZVW 40 ZVW H3 H3 H 0 1 N N N -73.886 -14.184 14.855 -9.780 -1.439 -0.008 H3 ZVW 41 ZVW H6 H6 H 0 1 N N N -71.535 -14.080 19.184 -8.053 3.024 -1.191 H6 ZVW 42 ZVW H4 H4 H 0 1 N N N -74.549 -12.532 16.566 -7.394 -0.924 0.305 H4 ZVW 43 ZVW H91C H91C H 0 0 N N N -72.960 -12.467 20.966 -5.795 0.032 1.253 H91C ZVW 44 ZVW H92C H92C H 0 0 N N N -71.686 -11.848 19.861 -5.457 -0.534 -0.401 H92C ZVW 45 ZVW H101 H101 H 0 0 N N N -74.200 -10.364 20.819 -3.622 1.123 -0.592 H101 ZVW 46 ZVW H102 H102 H 0 0 N N N -72.494 -9.984 21.235 -3.960 1.688 1.061 H102 ZVW 47 ZVW H171 H171 H 0 0 N N N -71.553 -8.353 21.222 0.863 -1.501 2.750 H171 ZVW 48 ZVW H172 H172 H 0 0 N N N -69.783 -8.200 21.489 -0.859 -1.894 2.529 H172 ZVW 49 ZVW H19 H19 H 0 1 N N N -68.663 -6.085 20.979 2.495 -2.069 1.046 H19 ZVW 50 ZVW H23 H23 H 0 1 N N N -72.662 -6.697 19.543 -1.630 -3.017 0.523 H23 ZVW 51 ZVW H20 H20 H 0 1 N N N -68.760 -3.719 20.278 3.078 -3.569 -0.817 H20 ZVW 52 ZVW H22 H22 H 0 1 N N N -72.763 -4.324 18.837 -1.052 -4.510 -1.347 H22 ZVW 53 ZVW H25 H25 H 0 1 N N N -67.973 -8.119 20.537 2.478 -0.299 1.813 H25 ZVW 54 ZVW H261 H261 H 0 0 N N N -66.063 -7.314 19.235 2.176 2.556 2.848 H261 ZVW 55 ZVW H262 H262 H 0 0 N N N -66.772 -8.006 17.737 1.888 1.074 3.792 H262 ZVW 56 ZVW H263 H263 H 0 0 N N N -67.595 -6.647 18.575 3.528 1.457 3.214 H263 ZVW 57 ZVW H27 H27 H 0 1 N N N -66.253 -9.915 19.087 2.557 1.996 0.010 H27 ZVW 58 ZVW H31 H31 H 0 1 N N N -65.019 -10.751 21.577 3.415 2.802 -1.401 H31 ZVW 59 ZVW H34 H34 H 0 1 N N N -66.027 -15.269 19.847 8.097 1.420 -2.122 H34 ZVW 60 ZVW H32 H32 H 0 1 N N N -63.354 -12.557 21.799 4.725 3.785 -3.236 H32 ZVW 61 ZVW H33 H33 H 0 1 N N N -63.861 -14.827 20.954 7.060 3.099 -3.591 H33 ZVW 62 # 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 ZVW F7 C2 SING N N 1 ZVW C2 C1 SING Y N 2 ZVW C2 C3 DOUB Y N 3 ZVW C1 C6 DOUB Y N 4 ZVW C6 C5 SING Y N 5 ZVW C3 C4 SING Y N 6 ZVW C4 C5 DOUB Y N 7 ZVW C5 O8 SING N N 8 ZVW O8 C9 SING N N 9 ZVW C9 C10 SING N N 10 ZVW C10 S11 SING N N 11 ZVW S11 C12 SING N N 12 ZVW C12 N13 DOUB Y N 13 ZVW C12 N16 SING Y N 14 ZVW N13 N14 SING Y N 15 ZVW N14 C15 DOUB Y N 16 ZVW N16 C17 SING N N 17 ZVW N16 C15 SING Y N 18 ZVW C17 C18 SING N N 19 ZVW C18 C19 SING Y N 20 ZVW C18 C23 DOUB Y N 21 ZVW C19 C20 DOUB Y N 22 ZVW C20 C21 SING Y N 23 ZVW C21 F24 SING N N 24 ZVW C21 C22 DOUB Y N 25 ZVW C22 C23 SING Y N 26 ZVW C15 C25 SING N N 27 ZVW C25 C26 SING N N 28 ZVW C25 N27 SING N N 29 ZVW N27 C28 SING N N 30 ZVW C28 O29 DOUB N N 31 ZVW C28 C30 SING N N 32 ZVW C30 C35 SING Y N 33 ZVW C30 C31 DOUB Y N 34 ZVW C35 C36 SING N N 35 ZVW C35 C34 DOUB Y N 36 ZVW C36 F38 SING N N 37 ZVW C36 F37 SING N N 38 ZVW C36 F39 SING N N 39 ZVW C31 C32 SING Y N 40 ZVW C32 C33 DOUB Y N 41 ZVW C33 C34 SING Y N 42 ZVW C1 H1 SING N N 43 ZVW C3 H3 SING N N 44 ZVW C6 H6 SING N N 45 ZVW C4 H4 SING N N 46 ZVW C9 H91C SING N N 47 ZVW C9 H92C SING N N 48 ZVW C10 H101 SING N N 49 ZVW C10 H102 SING N N 50 ZVW C17 H171 SING N N 51 ZVW C17 H172 SING N N 52 ZVW C19 H19 SING N N 53 ZVW C23 H23 SING N N 54 ZVW C20 H20 SING N N 55 ZVW C22 H22 SING N N 56 ZVW C25 H25 SING N N 57 ZVW C26 H261 SING N N 58 ZVW C26 H262 SING N N 59 ZVW C26 H263 SING N N 60 ZVW N27 H27 SING N N 61 ZVW C31 H31 SING N N 62 ZVW C34 H34 SING N N 63 ZVW C32 H32 SING N N 64 ZVW C33 H33 SING N N 65 # 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 ZVW SMILES ACDLabs 12.01 "FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3Cc4ccc(F)cc4)C" ZVW InChI InChI 1.03 "InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)/t17-/m0/s1" ZVW InChIKey InChI 1.03 SZVUNXFRJYHQBI-KRWDZBQOSA-N ZVW SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4" ZVW SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2Cc4ccc(F)cc4" ZVW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(F)(F)F" ZVW SMILES "OpenEye OEToolkits" 1.9.2 "CC(c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC(=O)c4ccccc4C(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 ZVW "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1S)-1-[4-(4-fluorobenzyl)-5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-2-(trifluoromethyl)benzamide" ZVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1S)-1-[5-[2-(4-fluoranylphenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)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 ZVW "Create component" 2013-03-22 EBI ZVW "Initial release" 2013-05-15 RCSB ZVW "Modify descriptor" 2014-09-05 RCSB #