data_16R # _chem_comp.id 16R _chem_comp.name "(methylsulfanyl)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "methyl phenyl sulfide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 124.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16R _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 4HM8 _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 16R C8 C8 C 0 1 N N N 13.209 53.141 82.283 -2.613 0.997 0.002 C8 16R 1 16R S7 S7 S 0 1 N N N 13.393 53.112 80.530 -1.827 -0.639 -0.001 S7 16R 2 16R C4 C4 C 0 1 Y N N 13.943 51.580 80.053 -0.108 -0.252 0.001 C4 16R 3 16R C3 C3 C 0 1 Y N N 14.257 50.632 81.022 0.835 -1.273 -0.001 C3 16R 4 16R C5 C5 C 0 1 Y N N 14.083 51.276 78.702 0.308 1.074 -0.002 C5 16R 5 16R C6 C6 C 0 1 Y N N 14.536 50.017 78.326 1.656 1.372 -0.001 C6 16R 6 16R C1 C1 C 0 1 Y N N 14.851 49.073 79.298 2.592 0.354 0.003 C1 16R 7 16R C2 C2 C 0 1 Y N N 14.714 49.375 80.649 2.181 -0.967 0.000 C2 16R 8 16R H1 H1 H 0 1 N N N 12.852 54.133 82.598 -3.697 0.879 0.002 H1 16R 9 16R H2 H2 H 0 1 N N N 12.480 52.375 82.588 -2.307 1.545 0.893 H2 16R 10 16R H3 H3 H 0 1 N N N 14.180 52.933 82.757 -2.307 1.548 -0.887 H3 16R 11 16R H4 H4 H 0 1 N N N 14.145 50.875 82.068 0.515 -2.305 -0.003 H4 16R 12 16R H5 H5 H 0 1 N N N 13.841 52.013 77.951 -0.422 1.869 -0.006 H5 16R 13 16R H6 H6 H 0 1 N N N 14.643 49.772 77.280 1.980 2.403 -0.004 H6 16R 14 16R H7 H7 H 0 1 N N N 15.205 48.097 79.001 3.645 0.591 0.003 H7 16R 15 16R H8 H8 H 0 1 N N N 14.961 48.639 81.400 2.915 -1.759 0.003 H8 16R 16 # # 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 16R C6 C5 DOUB Y N 1 16R C6 C1 SING Y N 2 16R C5 C4 SING Y N 3 16R C1 C2 DOUB Y N 4 16R C4 S7 SING N N 5 16R C4 C3 DOUB Y N 6 16R S7 C8 SING N N 7 16R C2 C3 SING Y N 8 16R C8 H1 SING N N 9 16R C8 H2 SING N N 10 16R C8 H3 SING N N 11 16R C3 H4 SING N N 12 16R C5 H5 SING N N 13 16R C6 H6 SING N N 14 16R C1 H7 SING N N 15 16R C2 H8 SING N N 16 # # 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 16R SMILES ACDLabs 12.01 CSc1ccccc1 16R InChI InChI 1.03 "InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" 16R InChIKey InChI 1.03 HNKJADCVZUBCPG-UHFFFAOYSA-N 16R SMILES_CANONICAL CACTVS 3.385 CSc1ccccc1 16R SMILES CACTVS 3.385 CSc1ccccc1 16R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CSc1ccccc1 16R SMILES "OpenEye OEToolkits" 1.7.6 CSc1ccccc1 # # 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 16R "SYSTEMATIC NAME" ACDLabs 12.01 "(methylsulfanyl)benzene" 16R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 methylsulfanylbenzene # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16R "Create component" 2012-10-22 RCSB 16R "Initial release" 2013-10-30 RCSB 16R "Modify synonyms" 2016-03-17 RCSB 16R "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 16R _pdbx_chem_comp_synonyms.name "methyl phenyl sulfide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##