data_9NB # _chem_comp.id 9NB _chem_comp.name "~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-09 _chem_comp.pdbx_modified_date 2018-01-26 _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 209.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9NB _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 5O7E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9NB SAD S1 S 0 1 N N N 15.549 5.339 17.517 4.847 0.644 0.339 SAD 9NB 1 9NB CAI C1 C 0 1 N N N 15.163 3.865 18.549 3.759 -0.716 -0.168 CAI 9NB 2 9NB CAL C2 C 0 1 N N N 13.985 3.042 17.987 2.323 -0.259 -0.110 CAL 9NB 3 9NB OAC O1 O 0 1 N N N 12.836 3.429 18.213 2.061 0.872 0.240 OAC 9NB 4 9NB NAJ N1 N 0 1 N N N 14.357 2.081 17.104 1.332 -1.108 -0.445 NAJ 9NB 5 9NB CAM C3 C 0 1 Y N N 13.498 1.243 16.488 0.002 -0.718 -0.300 CAM 9NB 6 9NB CAE C4 C 0 1 Y N N 14.006 0.486 15.439 -0.363 0.604 -0.538 CAE 9NB 7 9NB CAG C5 C 0 1 Y N N 13.189 -0.333 14.664 -1.671 0.991 -0.401 CAG 9NB 8 9NB CAN C6 C 0 1 Y N N 11.831 -0.444 14.940 -2.641 0.054 -0.023 CAN 9NB 9 9NB CAK C7 C 0 1 N N N 10.983 -1.230 14.155 -4.043 0.463 0.124 CAK 9NB 10 9NB OAB O2 O 0 1 N N N 9.827 -1.495 14.492 -4.363 1.615 -0.083 OAB 9NB 11 9NB CAA C8 C 0 1 N N N 11.594 -1.830 12.890 -5.084 -0.547 0.531 CAA 9NB 12 9NB CAH C9 C 0 1 Y N N 11.297 0.360 15.933 -2.268 -1.275 0.214 CAH 9NB 13 9NB CAF C10 C 0 1 Y N N 12.113 1.217 16.669 -0.958 -1.653 0.076 CAF 9NB 14 9NB H1 H1 H 0 1 N N N 16.546 5.867 18.163 6.074 0.102 0.240 H1 9NB 15 9NB H2 H2 H 0 1 N N N 16.054 3.221 18.592 4.003 -1.016 -1.187 H2 9NB 16 9NB H3 H3 H 0 1 N N N 14.905 4.203 19.564 3.898 -1.562 0.504 H3 9NB 17 9NB H4 H4 H 0 1 N N N 15.331 1.988 16.897 1.544 -1.990 -0.788 H4 9NB 18 9NB H5 H5 H 0 1 N N N 15.062 0.534 15.219 0.385 1.326 -0.830 H5 9NB 19 9NB H6 H6 H 0 1 N N N 13.614 -0.887 13.841 -1.953 2.017 -0.585 H6 9NB 20 9NB H7 H7 H 0 1 N N N 10.856 -2.481 12.398 -6.059 -0.062 0.588 H7 9NB 21 9NB H8 H8 H 0 1 N N N 11.884 -1.021 12.204 -5.120 -1.349 -0.206 H8 9NB 22 9NB H9 H9 H 0 1 N N N 12.483 -2.421 13.157 -4.827 -0.961 1.506 H9 9NB 23 9NB H10 H10 H 0 1 N N N 10.238 0.322 16.139 -3.013 -2.001 0.507 H10 9NB 24 9NB H11 H11 H 0 1 N N N 11.664 1.877 17.397 -0.671 -2.679 0.255 H11 9NB 25 # 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 9NB CAA CAK SING N N 1 9NB CAK OAB DOUB N N 2 9NB CAK CAN SING N N 3 9NB CAG CAN DOUB Y N 4 9NB CAG CAE SING Y N 5 9NB CAN CAH SING Y N 6 9NB CAE CAM DOUB Y N 7 9NB CAH CAF DOUB Y N 8 9NB CAM CAF SING Y N 9 9NB CAM NAJ SING N N 10 9NB NAJ CAL SING N N 11 9NB SAD CAI SING N N 12 9NB CAL OAC DOUB N N 13 9NB CAL CAI SING N N 14 9NB SAD H1 SING N N 15 9NB CAI H2 SING N N 16 9NB CAI H3 SING N N 17 9NB NAJ H4 SING N N 18 9NB CAE H5 SING N N 19 9NB CAG H6 SING N N 20 9NB CAA H7 SING N N 21 9NB CAA H8 SING N N 22 9NB CAA H9 SING N N 23 9NB CAH H10 SING N N 24 9NB CAF H11 SING N N 25 # 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 9NB InChI InChI 1.03 "InChI=1S/C10H11NO2S/c1-7(12)8-2-4-9(5-3-8)11-10(13)6-14/h2-5,14H,6H2,1H3,(H,11,13)" 9NB InChIKey InChI 1.03 WBJOQROPHCHERE-UHFFFAOYSA-N 9NB SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1ccc(NC(=O)CS)cc1" 9NB SMILES CACTVS 3.385 "CC(=O)c1ccc(NC(=O)CS)cc1" 9NB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccc(cc1)NC(=O)CS" 9NB SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccc(cc1)NC(=O)CS" # 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 9NB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9NB "Create component" 2017-06-09 EBI 9NB "Initial release" 2018-01-31 RCSB #