data_9JK # _chem_comp.id 9JK _chem_comp.name "~{N}-phenyl-2-sulfanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-25 _chem_comp.pdbx_modified_date 2018-06-08 _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 229.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JK _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 5O3Y _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 9JK C11 C1 C 0 1 Y N N 34.219 -1.546 18.202 -2.222 -0.519 0.095 C11 9JK 1 9JK C12 C2 C 0 1 Y N N 35.236 -2.498 17.966 -2.614 0.711 0.607 C12 9JK 2 9JK C13 C3 C 0 1 Y N N 36.530 -2.307 18.463 -3.936 1.103 0.522 C13 9JK 3 9JK C14 C4 C 0 1 Y N N 36.846 -1.150 19.182 -4.868 0.272 -0.072 C14 9JK 4 9JK C15 C5 C 0 1 Y N N 35.863 -0.194 19.405 -4.481 -0.953 -0.583 C15 9JK 5 9JK S01 S1 S 0 1 N N N 28.834 -1.263 19.462 2.160 2.213 -0.208 S01 9JK 6 9JK C02 C6 C 0 1 Y N N 29.113 -1.561 17.743 2.541 0.499 -0.064 C02 9JK 7 9JK C03 C7 C 0 1 Y N N 28.020 -1.815 16.917 3.865 0.074 -0.070 C03 9JK 8 9JK C04 C8 C 0 1 Y N N 28.154 -2.059 15.540 4.160 -1.269 0.043 C04 9JK 9 9JK C05 C9 C 0 1 Y N N 29.424 -2.050 14.980 3.144 -2.204 0.164 C05 9JK 10 9JK C06 C10 C 0 1 Y N N 30.521 -1.800 15.821 1.826 -1.803 0.173 C06 9JK 11 9JK C07 C11 C 0 1 Y N N 30.410 -1.568 17.213 1.509 -0.446 0.064 C07 9JK 12 9JK C08 C12 C 0 1 N N N 31.664 -1.292 17.986 0.102 -0.010 0.072 C08 9JK 13 9JK O09 O1 O 0 1 N N N 31.591 -0.572 19.010 -0.169 1.172 -0.023 O09 9JK 14 9JK N10 N1 N 0 1 N N N 32.937 -1.761 17.639 -0.885 -0.921 0.185 N10 9JK 15 9JK C16 C13 C 0 1 Y N N 34.579 -0.388 18.909 -3.160 -1.351 -0.502 C16 9JK 16 9JK H1 H1 H 0 1 N N N 35.011 -3.386 17.394 -1.887 1.360 1.072 H1 9JK 17 9JK H2 H2 H 0 1 N N N 37.288 -3.057 18.291 -4.242 2.059 0.920 H2 9JK 18 9JK H3 H3 H 0 1 N N N 37.846 -1.001 19.561 -5.901 0.581 -0.137 H3 9JK 19 9JK H4 H4 H 0 1 N N N 36.096 0.700 19.964 -5.211 -1.600 -1.046 H4 9JK 20 9JK H5 H5 H 0 1 N N N 29.999 -0.842 19.856 2.050 2.387 -1.538 H5 9JK 21 9JK H6 H6 H 0 1 N N N 27.032 -1.825 17.352 4.662 0.796 -0.164 H6 9JK 22 9JK H7 H7 H 0 1 N N N 27.285 -2.250 14.928 5.190 -1.594 0.037 H7 9JK 23 9JK H8 H8 H 0 1 N N N 29.565 -2.231 13.925 3.386 -3.252 0.252 H8 9JK 24 9JK H9 H9 H 0 1 N N N 31.507 -1.784 15.380 1.038 -2.536 0.267 H9 9JK 25 9JK H10 H10 H 0 1 N N N 32.942 -2.363 16.841 -0.669 -1.855 0.328 H10 9JK 26 9JK H11 H11 H 0 1 N N N 33.834 0.377 19.073 -2.858 -2.307 -0.901 H11 9JK 27 # 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 9JK C05 C04 DOUB Y N 1 9JK C05 C06 SING Y N 2 9JK C04 C03 SING Y N 3 9JK C06 C07 DOUB Y N 4 9JK C03 C02 DOUB Y N 5 9JK C07 C02 SING Y N 6 9JK C07 C08 SING N N 7 9JK N10 C08 SING N N 8 9JK N10 C11 SING N N 9 9JK C02 S01 SING N N 10 9JK C12 C11 DOUB Y N 11 9JK C12 C13 SING Y N 12 9JK C08 O09 DOUB N N 13 9JK C11 C16 SING Y N 14 9JK C13 C14 DOUB Y N 15 9JK C16 C15 DOUB Y N 16 9JK C14 C15 SING Y N 17 9JK C12 H1 SING N N 18 9JK C13 H2 SING N N 19 9JK C14 H3 SING N N 20 9JK C15 H4 SING N N 21 9JK S01 H5 SING N N 22 9JK C03 H6 SING N N 23 9JK C04 H7 SING N N 24 9JK C05 H8 SING N N 25 9JK C06 H9 SING N N 26 9JK N10 H10 SING N N 27 9JK C16 H11 SING N N 28 # 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 9JK InChI InChI 1.03 "InChI=1S/C13H11NOS/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)" 9JK InChIKey InChI 1.03 UNNFUOQPVNQPFU-UHFFFAOYSA-N 9JK SMILES_CANONICAL CACTVS 3.385 "Sc1ccccc1C(=O)Nc2ccccc2" 9JK SMILES CACTVS 3.385 "Sc1ccccc1C(=O)Nc2ccccc2" 9JK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)c2ccccc2S" 9JK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)c2ccccc2S" # 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 9JK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-phenyl-2-sulfanyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9JK "Create component" 2017-05-25 RCSB 9JK "Initial release" 2018-06-13 RCSB #