data_8YM # _chem_comp.id 8YM _chem_comp.name "2-[(2-acetylphenyl)sulfanyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-20 _chem_comp.pdbx_modified_date 2017-10-13 _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 272.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8YM _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 5V6U _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 8YM C5 C1 C 0 1 Y N N -39.996 9.721 11.089 1.161 -2.731 -0.026 C5 8YM 1 8YM C4 C2 C 0 1 Y N N -38.909 10.346 10.508 2.527 -2.633 -0.247 C4 8YM 2 8YM C2 C3 C 0 1 Y N N -40.350 11.951 9.427 2.423 -0.263 0.140 C2 8YM 3 8YM C6 C4 C 0 1 Y N N -41.266 10.194 10.827 0.418 -1.608 0.272 C6 8YM 4 8YM C C5 C 0 1 N N N -41.307 12.998 7.256 4.574 1.144 -0.012 C 8YM 5 8YM O O1 O 0 1 N N N -39.759 14.099 8.697 2.447 2.033 0.494 O 8YM 6 8YM C1 C6 C 0 1 N N N -40.468 13.114 8.512 3.090 1.040 0.228 C1 8YM 7 8YM C10 C7 C 0 1 Y N N -42.537 15.031 12.131 -3.499 -0.259 1.982 C10 8YM 8 8YM C11 C8 C 0 1 Y N N -43.330 14.762 13.235 -4.170 -0.496 0.792 C11 8YM 9 8YM C12 C9 C 0 1 Y N N -44.078 13.599 13.287 -3.552 -0.258 -0.416 C12 8YM 10 8YM C13 C10 C 0 1 Y N N -44.033 12.690 12.241 -2.241 0.224 -0.445 C13 8YM 11 8YM C14 C11 C 0 1 N N N -44.902 11.482 12.344 -1.574 0.481 -1.732 C14 8YM 12 8YM C3 C12 C 0 1 Y N N -39.076 11.445 9.683 3.160 -1.414 -0.167 C3 8YM 13 8YM C7 C13 C 0 1 Y N N -41.462 11.271 9.965 1.036 -0.366 0.358 C7 8YM 14 8YM C8 C14 C 0 1 Y N N -43.270 12.984 11.094 -1.563 0.463 0.763 C8 8YM 15 8YM C9 C15 C 0 1 Y N N -42.491 14.134 11.072 -2.206 0.222 1.971 C9 8YM 16 8YM O1 O2 O 0 1 N N N -44.499 10.485 12.993 -2.228 0.251 -2.888 O1 8YM 17 8YM O2 O3 O 0 1 N N N -46.043 11.541 11.822 -0.433 0.900 -1.753 O2 8YM 18 8YM S S1 S 0 1 N N N -43.125 11.869 9.719 0.091 1.070 0.745 S 8YM 19 8YM H1 H1 H 0 1 N N N -39.853 8.872 11.741 0.675 -3.693 -0.092 H1 8YM 20 8YM H2 H2 H 0 1 N N N -37.914 9.971 10.700 3.097 -3.520 -0.484 H2 8YM 21 8YM H3 H3 H 0 1 N N N -42.118 9.724 11.296 -0.646 -1.693 0.438 H3 8YM 22 8YM H4 H4 H 0 1 N N N -41.153 13.888 6.628 5.104 1.013 0.931 H4 8YM 23 8YM H5 H5 H 0 1 N N N -41.008 12.099 6.697 4.884 0.370 -0.714 H5 8YM 24 8YM H6 H6 H 0 1 N N N -42.369 12.922 7.531 4.807 2.125 -0.427 H6 8YM 25 8YM H7 H7 H 0 1 N N N -41.954 15.939 12.094 -3.993 -0.449 2.923 H7 8YM 26 8YM H8 H8 H 0 1 N N N -43.364 15.462 14.057 -5.184 -0.868 0.813 H8 8YM 27 8YM H9 H9 H 0 1 N N N -44.700 13.398 14.147 -4.080 -0.444 -1.339 H9 8YM 28 8YM H10 H10 H 0 1 N N N -38.213 11.914 9.234 4.225 -1.345 -0.335 H10 8YM 29 8YM H11 H11 H 0 1 N N N -41.847 14.331 10.228 -1.690 0.403 2.902 H11 8YM 30 8YM H12 H12 H 0 1 N N N -45.180 9.823 13.013 -1.749 0.435 -3.708 H12 8YM 31 # 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 8YM C C1 SING N N 1 8YM C1 O DOUB N N 2 8YM C1 C2 SING N N 3 8YM C2 C3 DOUB Y N 4 8YM C2 C7 SING Y N 5 8YM C3 C4 SING Y N 6 8YM S C7 SING N N 7 8YM S C8 SING N N 8 8YM C7 C6 DOUB Y N 9 8YM C4 C5 DOUB Y N 10 8YM C6 C5 SING Y N 11 8YM C9 C8 DOUB Y N 12 8YM C9 C10 SING Y N 13 8YM C8 C13 SING Y N 14 8YM O2 C14 DOUB N N 15 8YM C10 C11 DOUB Y N 16 8YM C13 C14 SING N N 17 8YM C13 C12 DOUB Y N 18 8YM C14 O1 SING N N 19 8YM C11 C12 SING Y N 20 8YM C5 H1 SING N N 21 8YM C4 H2 SING N N 22 8YM C6 H3 SING N N 23 8YM C H4 SING N N 24 8YM C H5 SING N N 25 8YM C H6 SING N N 26 8YM C10 H7 SING N N 27 8YM C11 H8 SING N N 28 8YM C12 H9 SING N N 29 8YM C3 H10 SING N N 30 8YM C9 H11 SING N N 31 8YM O1 H12 SING N N 32 # 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 8YM SMILES ACDLabs 12.01 "c1ccc(c(c1)Sc2c(cccc2)C(O)=O)C(C)=O" 8YM InChI InChI 1.03 "InChI=1S/C15H12O3S/c1-10(16)11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)" 8YM InChIKey InChI 1.03 UVKUNTVZWDIEDN-UHFFFAOYSA-N 8YM SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1ccccc1Sc2ccccc2C(O)=O" 8YM SMILES CACTVS 3.385 "CC(=O)c1ccccc1Sc2ccccc2C(O)=O" 8YM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccccc1Sc2ccccc2C(=O)O" 8YM SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccccc1Sc2ccccc2C(=O)O" # 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 8YM "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-acetylphenyl)sulfanyl]benzoic acid" 8YM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-ethanoylphenyl)sulfanylbenzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8YM "Create component" 2017-03-20 RCSB 8YM "Initial release" 2017-10-18 RCSB #