data_90M # _chem_comp.id 90M _chem_comp.name "N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 F N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2017-07-21 _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 265.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90M _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 5V8U _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 90M N1 N1 N 0 1 Y N N 9.639 33.509 -33.737 -1.043 -1.187 0.245 N1 90M 1 90M C2 C1 C 0 1 Y N N 8.748 31.513 -34.824 0.066 0.666 -0.146 C2 90M 2 90M C5 C2 C 0 1 Y N N 9.856 32.024 -33.931 -1.180 0.136 -0.033 C5 90M 3 90M C6 C3 C 0 1 Y N N 6.744 32.692 -35.950 2.473 -0.231 0.047 C6 90M 4 90M C8 C4 C 0 1 Y N N 5.429 32.059 -37.901 4.628 -1.088 -0.571 C8 90M 5 90M C3 C5 C 0 1 Y N N 7.946 32.575 -35.135 0.995 -0.368 0.075 C3 90M 6 90M O12 O1 O 0 1 N N N 11.765 30.398 -35.266 -3.562 -1.014 0.210 O12 90M 7 90M C10 C6 C 0 1 Y N N 4.562 33.713 -36.324 4.457 1.003 0.598 C10 90M 8 90M C11 C7 C 0 1 Y N N 5.719 33.572 -35.574 3.083 0.880 0.626 C11 90M 9 90M F9 F1 F 0 1 N N N 3.328 33.070 -38.224 6.576 0.140 -0.015 F9 90M 10 90M C12 C8 C 0 1 N N N 11.690 30.328 -34.045 -3.555 0.173 -0.040 C12 90M 11 90M C13 C9 C 0 1 N N N 12.329 29.205 -33.255 -4.856 0.918 -0.196 C13 90M 12 90M C4B C10 C 0 1 N N N 8.619 30.113 -35.242 0.395 2.106 -0.449 C4B 90M 13 90M N5 N2 N 0 1 N N N 10.972 31.296 -33.317 -2.384 0.826 -0.178 N5 90M 14 90M C7 C11 C 0 1 Y N N 6.576 31.946 -37.118 3.254 -1.216 -0.552 C7 90M 15 90M C9 C12 C 0 1 Y N N 4.428 32.949 -37.491 5.230 0.018 0.006 C9 90M 16 90M N2 N3 N 0 1 Y N N 8.439 33.791 -34.505 0.326 -1.476 0.311 N2 90M 17 90M S13 S1 S 0 1 N N N 11.068 28.313 -32.284 -6.241 -0.227 0.046 S13 90M 18 90M H1 H1 H 0 1 N N N 10.193 34.148 -33.204 -1.766 -1.819 0.378 H1 90M 19 90M H2 H2 H 0 1 N N N 5.315 31.475 -38.802 5.235 -1.854 -1.031 H2 90M 20 90M H3 H3 H 0 1 N N N 3.783 34.395 -36.017 4.931 1.864 1.046 H3 90M 21 90M H4 H4 H 0 1 N N N 5.835 34.157 -34.674 2.481 1.644 1.096 H4 90M 22 90M H5 H5 H 0 1 N N N 12.815 28.504 -33.950 -4.909 1.715 0.546 H5 90M 23 90M H6 H6 H 0 1 N N N 13.082 29.625 -32.572 -4.910 1.349 -1.196 H6 90M 24 90M H7 H7 H 0 1 N N N 9.170 29.958 -36.182 0.563 2.644 0.484 H7 90M 25 90M H8 H8 H 0 1 N N N 9.034 29.458 -34.462 1.295 2.151 -1.062 H8 90M 26 90M H9 H9 H 0 1 N N N 7.557 29.873 -35.396 -0.435 2.562 -0.988 H9 90M 27 90M H10 H10 H 0 1 N N N 11.226 31.490 -32.369 -2.378 1.775 -0.377 H10 90M 28 90M H11 H11 H 0 1 N N N 7.356 31.263 -37.423 2.785 -2.079 -1.002 H11 90M 29 90M H12 H12 H 0 1 N N N 11.780 27.406 -31.684 -7.318 0.562 -0.119 H12 90M 30 # 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 90M F9 C9 SING N N 1 90M C8 C9 DOUB Y N 2 90M C8 C7 SING Y N 3 90M C9 C10 SING Y N 4 90M C7 C6 DOUB Y N 5 90M C10 C11 DOUB Y N 6 90M C6 C11 SING Y N 7 90M C6 C3 SING N N 8 90M O12 C12 DOUB N N 9 90M C4B C2 SING N N 10 90M C3 C2 SING Y N 11 90M C3 N2 DOUB Y N 12 90M C2 C5 DOUB Y N 13 90M N2 N1 SING Y N 14 90M C12 N5 SING N N 15 90M C12 C13 SING N N 16 90M C5 N1 SING Y N 17 90M C5 N5 SING N N 18 90M C13 S13 SING N N 19 90M N1 H1 SING N N 20 90M C8 H2 SING N N 21 90M C10 H3 SING N N 22 90M C11 H4 SING N N 23 90M C13 H5 SING N N 24 90M C13 H6 SING N N 25 90M C4B H7 SING N N 26 90M C4B H8 SING N N 27 90M C4B H9 SING N N 28 90M N5 H10 SING N N 29 90M C7 H11 SING N N 30 90M S13 H12 SING N N 31 # 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 90M SMILES ACDLabs 12.01 "n2c(c(c(c1ccc(cc1)F)n2)C)NC(=O)CS" 90M InChI InChI 1.03 "InChI=1S/C12H12FN3OS/c1-7-11(8-2-4-9(13)5-3-8)15-16-12(7)14-10(17)6-18/h2-5,18H,6H2,1H3,(H2,14,15,16,17)" 90M InChIKey InChI 1.03 OEKXLMYSWGDSPL-UHFFFAOYSA-N 90M SMILES_CANONICAL CACTVS 3.385 "Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS" 90M SMILES CACTVS 3.385 "Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS" 90M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)F" 90M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)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 90M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide" 90M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazol-5-yl]-2-sulfanyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 90M "Create component" 2017-03-24 RCSB 90M "Initial release" 2017-07-26 RCSB #