data_3G1 # _chem_comp.id 3G1 _chem_comp.name "2-[(S)-benzylsulfinyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2014-08-12 _chem_comp.pdbx_modified_date 2014-11-28 _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 260.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3G1 _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 4QY3 _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 3G1 C1 C1 C 0 1 Y N N 6.469 -8.596 6.171 1.655 0.657 0.187 C1 3G1 1 3G1 C2 C2 C 0 1 Y N N 5.416 -8.295 7.043 2.443 -0.474 -0.034 C2 3G1 2 3G1 C3 C3 C 0 1 Y N N 4.778 -9.349 7.709 3.764 -0.325 -0.460 C3 3G1 3 3G1 C4 C4 C 0 1 Y N N 5.172 -10.656 7.502 4.282 0.938 -0.660 C4 3G1 4 3G1 C6 C6 C 0 1 Y N N 6.857 -9.915 5.968 2.186 1.914 -0.016 C6 3G1 5 3G1 C8 C8 C 0 1 N N N 6.225 -7.239 3.766 -0.916 0.245 -0.838 C8 3G1 6 3G1 C10 C10 C 0 1 Y N N 5.711 -4.796 3.523 -2.907 -1.187 -0.337 C10 3G1 7 3G1 C11 C11 C 0 1 Y N N 5.702 -3.631 2.783 -4.255 -1.342 -0.071 C11 3G1 8 3G1 C12 C12 C 0 1 Y N N 6.262 -3.601 1.521 -5.082 -0.236 -0.023 C12 3G1 9 3G1 C13 C13 C 0 1 Y N N 6.836 -4.747 1.008 -4.561 1.026 -0.240 C13 3G1 10 3G1 C14 C14 C 0 1 Y N N 6.849 -5.917 1.742 -3.213 1.182 -0.505 C14 3G1 11 3G1 O2 O2 O 0 1 N N N 5.705 -6.010 6.682 0.732 -1.950 0.554 O2 3G1 12 3G1 C7 C7 C 0 1 N N N 5.034 -6.876 7.283 1.881 -1.823 0.183 C7 3G1 13 3G1 O3 O3 O 0 1 N N N 4.083 -6.673 8.068 2.644 -2.913 -0.032 O3 3G1 14 3G1 C5 C5 C 0 1 Y N N 6.201 -10.938 6.643 3.496 2.055 -0.439 C5 3G1 15 3G1 S1 S1 S 0 1 N N S 7.373 -7.355 5.212 -0.016 0.480 0.719 S1 3G1 16 3G1 O1 O1 O 0 1 N N N 8.628 -8.039 4.786 -0.319 1.761 1.253 O1 3G1 17 3G1 C9 C9 C 0 1 Y N N 6.280 -5.956 3.010 -2.385 0.076 -0.548 C9 3G1 18 3G1 H1 H1 H 0 1 N N N 3.969 -9.137 8.392 4.379 -1.196 -0.633 H1 3G1 19 3G1 H2 H2 H 0 1 N N N 4.667 -11.459 8.019 5.304 1.055 -0.990 H2 3G1 20 3G1 H3 H3 H 0 1 N N N 7.665 -10.144 5.289 1.577 2.790 0.154 H3 3G1 21 3G1 H4 H4 H 0 1 N N N 5.198 -7.371 4.136 -0.770 1.116 -1.477 H4 3G1 22 3G1 H5 H5 H 0 1 N N N 6.472 -8.054 3.070 -0.541 -0.644 -1.345 H5 3G1 23 3G1 H6 H6 H 0 1 N N N 5.272 -4.807 4.510 -2.261 -2.051 -0.376 H6 3G1 24 3G1 H7 H7 H 0 1 N N N 5.254 -2.738 3.193 -4.661 -2.328 0.098 H7 3G1 25 3G1 H8 H8 H 0 1 N N N 6.251 -2.690 0.941 -6.135 -0.357 0.185 H8 3G1 26 3G1 H9 H9 H 0 1 N N N 7.279 -4.728 0.023 -5.207 1.891 -0.202 H9 3G1 27 3G1 H10 H10 H 0 1 N N N 7.303 -6.806 1.329 -2.807 2.168 -0.675 H10 3G1 28 3G1 H11 H11 H 0 1 N N N 3.933 -5.738 8.150 2.233 -3.774 0.123 H11 3G1 29 3G1 H12 H12 H 0 1 N N N 6.505 -11.963 6.489 3.907 3.041 -0.596 H12 3G1 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 3G1 C13 C12 DOUB Y N 1 3G1 C13 C14 SING Y N 2 3G1 C12 C11 SING Y N 3 3G1 C14 C9 DOUB Y N 4 3G1 C11 C10 DOUB Y N 5 3G1 C9 C10 SING Y N 6 3G1 C9 C8 SING N N 7 3G1 C8 S1 SING N N 8 3G1 O1 S1 DOUB N N 9 3G1 S1 C1 SING N N 10 3G1 C6 C1 DOUB Y N 11 3G1 C6 C5 SING Y N 12 3G1 C1 C2 SING Y N 13 3G1 C5 C4 DOUB Y N 14 3G1 O2 C7 DOUB N N 15 3G1 C2 C7 SING N N 16 3G1 C2 C3 DOUB Y N 17 3G1 C7 O3 SING N N 18 3G1 C4 C3 SING Y N 19 3G1 C3 H1 SING N N 20 3G1 C4 H2 SING N N 21 3G1 C6 H3 SING N N 22 3G1 C8 H4 SING N N 23 3G1 C8 H5 SING N N 24 3G1 C10 H6 SING N N 25 3G1 C11 H7 SING N N 26 3G1 C12 H8 SING N N 27 3G1 C13 H9 SING N N 28 3G1 C14 H10 SING N N 29 3G1 O3 H11 SING N N 30 3G1 C5 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 3G1 SMILES ACDLabs 12.01 "O=S(c1ccccc1C(=O)O)Cc2ccccc2" 3G1 InChI InChI 1.03 "InChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/t18-/m0/s1" 3G1 InChIKey InChI 1.03 IHSDWNKZUMUWEX-SFHVURJKSA-N 3G1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1[S@@](=O)Cc2ccccc2" 3G1 SMILES CACTVS 3.385 "OC(=O)c1ccccc1[S](=O)Cc2ccccc2" 3G1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[S@](=O)c2ccccc2C(=O)O" 3G1 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CS(=O)c2ccccc2C(=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 3G1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(S)-benzylsulfinyl]benzoic acid" 3G1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(S)-(phenylmethyl)sulfinyl]benzoic 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 3G1 "Create component" 2014-08-12 RCSB 3G1 "Initial release" 2014-12-03 RCSB #