data_JOM # _chem_comp.id JOM _chem_comp.name "5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 F3 N3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _chem_comp.pdbx_modified_date 2018-10-05 _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 277.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOM _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 5QFL _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 JOM C10 C1 C 0 1 N N N -25.668 34.199 -9.869 2.051 1.265 -0.105 C10 JOM 1 JOM N12 N1 N 0 1 N N N -27.010 36.089 -9.916 4.305 0.818 -0.155 N12 JOM 2 JOM C13 C2 C 0 1 N N N -25.833 36.764 -10.267 3.983 -0.472 0.058 C13 JOM 3 JOM C17 C3 C 0 1 Y N N -25.788 29.459 -8.305 -2.656 1.290 0.581 C17 JOM 4 JOM F01 F1 F 0 1 N N N -28.806 28.010 -7.413 -4.811 -0.293 1.196 F01 JOM 5 JOM C02 C4 C 0 1 N N N -27.824 27.851 -8.331 -4.137 -0.648 0.022 C02 JOM 6 JOM F03 F2 F 0 1 N N N -28.415 27.234 -9.381 -3.934 -2.032 0.002 F03 JOM 7 JOM F04 F3 F 0 1 N N N -26.989 26.929 -7.800 -4.902 -0.272 -1.087 F04 JOM 8 JOM C05 C5 C 0 1 Y N N -27.107 29.185 -8.709 -2.805 0.056 -0.024 C05 JOM 9 JOM C06 C6 C 0 1 Y N N -27.746 30.177 -9.474 -1.736 -0.535 -0.673 C06 JOM 10 JOM C07 C7 C 0 1 Y N N -27.103 31.373 -9.814 -0.514 0.108 -0.718 C07 JOM 11 JOM C08 C8 C 0 1 Y N N -25.773 31.677 -9.420 -0.360 1.348 -0.111 C08 JOM 12 JOM N09 N2 N 0 1 N N N -25.094 32.913 -9.765 0.875 2.001 -0.155 N09 JOM 13 JOM N11 N3 N 0 1 N N N -26.991 34.694 -9.687 3.261 1.712 -0.235 N11 JOM 14 JOM S14 S1 S 0 1 N N N -25.459 38.270 -10.598 5.046 -1.805 0.204 S14 JOM 15 JOM S15 S2 S 0 1 N N N -24.601 35.530 -10.305 2.211 -0.482 0.155 S15 JOM 16 JOM C16 C9 C 0 1 Y N N -25.152 30.657 -8.649 -1.438 1.940 0.534 C16 JOM 17 JOM H121 H1 H 0 0 N N N -27.867 36.596 -9.827 5.227 1.104 -0.245 H121 JOM 18 JOM H171 H2 H 0 0 N N N -25.254 28.728 -7.716 -3.493 1.748 1.086 H171 JOM 19 JOM H061 H3 H 0 0 N N N -28.760 30.012 -9.808 -1.856 -1.499 -1.144 H061 JOM 20 JOM H071 H4 H 0 0 N N N -27.644 32.099 -10.404 0.321 -0.354 -1.223 H071 JOM 21 JOM H091 H5 H 0 0 N N N -24.113 32.846 -9.949 0.910 2.968 -0.219 H091 JOM 22 JOM H161 H6 H 0 0 N N N -24.138 30.815 -8.312 -1.322 2.905 1.007 H161 JOM 23 # 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 JOM S14 C13 DOUB N N 1 JOM S15 C13 SING N N 2 JOM S15 C10 SING N N 3 JOM C13 N12 SING N N 4 JOM N12 N11 SING N N 5 JOM C10 N09 SING N N 6 JOM C10 N11 DOUB N N 7 JOM C07 C06 DOUB Y N 8 JOM C07 C08 SING Y N 9 JOM N09 C08 SING N N 10 JOM C06 C05 SING Y N 11 JOM C08 C16 DOUB Y N 12 JOM F03 C02 SING N N 13 JOM C05 C02 SING N N 14 JOM C05 C17 DOUB Y N 15 JOM C16 C17 SING Y N 16 JOM C02 F04 SING N N 17 JOM C02 F01 SING N N 18 JOM N12 H121 SING N N 19 JOM C17 H171 SING N N 20 JOM C06 H061 SING N N 21 JOM C07 H071 SING N N 22 JOM N09 H091 SING N N 23 JOM C16 H161 SING N N 24 # 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 JOM SMILES ACDLabs 12.01 "C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2" JOM InChI InChI 1.03 "InChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)" JOM InChIKey InChI 1.03 ZYXQGZKFNXNWHP-UHFFFAOYSA-N JOM SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1" JOM SMILES CACTVS 3.385 "FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1" JOM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2" JOM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2" # 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 JOM "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione" JOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[4-(trifluoromethyl)phenyl]amino]-3~{H}-1,3,4-thiadiazole-2-thione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JOM "Create component" 2018-09-12 RCSB JOM "Initial release" 2018-10-10 RCSB #