data_92V # _chem_comp.id 92V _chem_comp.name "1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 F3 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-30 _chem_comp.pdbx_modified_date 2017-10-20 _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 359.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92V _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 5VBE _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.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 92V C10 C1 C 0 1 Y N N -11.384 0.767 -20.818 -4.743 0.590 0.723 C10 92V 1 92V C13 C2 C 0 1 N N N -9.568 -1.171 -21.834 -7.650 -1.296 -0.468 C13 92V 2 92V C21 C3 C 0 1 N N N -19.435 5.114 -18.889 4.481 0.385 -0.070 C21 92V 3 92V C22 C4 C 0 1 N N N -20.200 4.363 -19.929 5.635 -0.615 0.024 C22 92V 4 92V C01 C5 C 0 1 Y N N -16.118 3.207 -18.459 0.762 -0.367 0.066 C01 92V 5 92V C02 C6 C 0 1 Y N N -15.542 2.169 -19.165 -0.498 0.196 0.021 C02 92V 6 92V C05 C7 C 0 1 Y N N -15.105 3.845 -17.751 0.592 -1.762 0.217 C05 92V 7 92V C06 C8 C 0 1 Y N N -13.291 1.258 -19.442 -2.785 -0.665 0.140 C06 92V 8 92V C07 C9 C 0 1 Y N N -13.407 -0.086 -19.120 -3.582 -1.643 -0.439 C07 92V 9 92V C08 C10 C 0 1 Y N N -12.510 -1.006 -19.644 -4.956 -1.504 -0.437 C08 92V 10 92V C09 C11 C 0 1 Y N N -11.492 -0.580 -20.494 -5.539 -0.387 0.144 C09 92V 11 92V C11 C12 C 0 1 Y N N -12.285 1.681 -20.296 -3.370 0.453 0.721 C11 92V 12 92V C14 C13 C 0 1 N N N -16.265 1.225 -20.074 -0.817 1.661 -0.132 C14 92V 13 92V C18 C14 C 0 1 N N N -17.573 3.536 -18.468 2.045 0.352 -0.032 C18 92V 14 92V C23 C15 C 0 1 N N N -21.677 4.530 -19.950 6.967 0.131 -0.077 C23 92V 15 92V F15 F1 F 0 1 N N N -15.500 0.956 -21.128 -0.900 2.254 1.132 F15 92V 16 92V F16 F2 F 0 1 N N N -17.375 1.793 -20.528 0.193 2.282 -0.874 F16 92V 17 92V F17 F3 F 0 1 N N N -16.590 0.105 -19.424 -2.040 1.805 -0.796 F17 92V 18 92V N03 N1 N 0 1 Y N N -14.240 2.182 -18.901 -1.389 -0.805 0.139 N03 92V 19 92V N04 N2 N 0 1 Y N N -13.945 3.196 -18.037 -0.689 -2.010 0.259 N04 92V 20 92V N20 N3 N 0 1 N N N -18.031 4.829 -18.849 3.206 -0.330 0.027 N20 92V 21 92V O12 O1 O 0 1 N N N -10.613 -1.513 -21.001 -6.892 -0.252 0.146 O12 92V 22 92V O19 O2 O 0 1 N N N -18.381 2.662 -18.169 2.056 1.561 -0.166 O19 92V 23 92V S24 S1 S 0 1 N N N -22.238 6.146 -20.363 8.335 -1.055 0.035 S24 92V 24 92V H101 H1 H 0 0 N N N -10.597 1.102 -21.477 -5.198 1.462 1.171 H101 92V 25 92V H132 H2 H 0 0 N N N -9.006 -2.076 -22.109 -7.366 -1.383 -1.517 H132 92V 26 92V H131 H3 H 0 0 N N N -9.965 -0.695 -22.743 -7.449 -2.238 0.042 H131 92V 27 92V H133 H4 H 0 0 N N N -8.900 -0.469 -21.314 -8.712 -1.064 -0.397 H133 92V 28 92V H212 H5 H 0 0 N N N -19.560 6.190 -19.083 4.557 1.105 0.744 H212 92V 29 92V H211 H6 H 0 0 N N N -19.862 4.867 -17.906 4.532 0.909 -1.025 H211 92V 30 92V H221 H7 H 0 0 N N N -19.819 4.680 -20.911 5.584 -1.139 0.979 H221 92V 31 92V H222 H8 H 0 0 N N N -19.992 3.293 -19.782 5.559 -1.335 -0.790 H222 92V 32 92V H051 H9 H 0 0 N N N -15.219 4.697 -17.097 1.383 -2.493 0.285 H051 92V 33 92V H071 H10 H 0 0 N N N -14.196 -0.417 -18.461 -3.127 -2.512 -0.891 H071 92V 34 92V H081 H11 H 0 0 N N N -12.601 -2.052 -19.393 -5.576 -2.265 -0.888 H081 92V 35 92V H111 H12 H 0 0 N N N -12.203 2.726 -20.555 -2.750 1.214 1.172 H111 92V 36 92V H201 H15 H 0 0 N N N -17.371 5.541 -19.089 3.197 -1.294 0.134 H201 92V 37 92V H232 H16 H 0 0 N N N -22.089 3.827 -20.689 7.017 0.655 -1.032 H232 92V 38 92V H231 H17 H 0 0 N N N -22.063 4.280 -18.951 7.043 0.852 0.737 H231 92V 39 92V H1 H18 H 0 1 N N N -23.529 6.006 -20.307 9.423 -0.271 -0.068 H1 92V 40 # 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 92V C10 C09 DOUB Y N 1 92V C10 C11 SING Y N 2 92V C13 O12 SING N N 3 92V C21 C22 SING N N 4 92V C21 N20 SING N N 5 92V C22 C23 SING N N 6 92V C01 C02 DOUB Y N 7 92V C01 C05 SING Y N 8 92V C01 C18 SING N N 9 92V C02 C14 SING N N 10 92V C02 N03 SING Y N 11 92V C05 N04 DOUB Y N 12 92V C06 C07 SING Y N 13 92V C06 C11 DOUB Y N 14 92V C06 N03 SING N N 15 92V C07 C08 DOUB Y N 16 92V C08 C09 SING Y N 17 92V C09 O12 SING N N 18 92V C14 F15 SING N N 19 92V C14 F16 SING N N 20 92V C14 F17 SING N N 21 92V C18 N20 SING N N 22 92V C18 O19 DOUB N N 23 92V C23 S24 SING N N 24 92V N03 N04 SING Y N 25 92V C10 H101 SING N N 26 92V C13 H132 SING N N 27 92V C13 H131 SING N N 28 92V C13 H133 SING N N 29 92V C21 H212 SING N N 30 92V C21 H211 SING N N 31 92V C22 H221 SING N N 32 92V C22 H222 SING N N 33 92V C05 H051 SING N N 34 92V C07 H071 SING N N 35 92V C08 H081 SING N N 36 92V C11 H111 SING N N 37 92V C23 H232 SING N N 38 92V C23 H231 SING N N 39 92V N20 H201 SING N N 40 92V S24 H1 SING N N 41 # 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 92V SMILES ACDLabs 12.01 "c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(F)F)OC" 92V InChI InChI 1.03 "InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)" 92V InChIKey InChI 1.03 JVRFSWXFNVLIFF-UHFFFAOYSA-N 92V SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C(F)(F)F" 92V SMILES CACTVS 3.385 "COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C(F)(F)F" 92V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)n2c(c(cn2)C(=O)NCCCS)C(F)(F)F" 92V SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)n2c(c(cn2)C(=O)NCCCS)C(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 92V "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide" 92V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-methoxyphenyl)-~{N}-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 92V "Create component" 2017-03-30 RCSB 92V "Initial release" 2017-10-25 RCSB #