data_9BE # _chem_comp.id 9BE _chem_comp.name N-benzylthioformamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-17 _chem_comp.pdbx_modified_date 2014-02-28 _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 151.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BE _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 3WNR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9BE S01 S01 S 0 1 N N N 10.911 -9.731 -4.911 -3.504 0.003 0.425 S01 9BE 1 9BE C02 C02 C 0 1 N N N 9.805 -8.959 -3.918 -2.635 -0.005 -0.917 C02 9BE 2 9BE N03 N03 N 0 1 N N N 9.148 -9.681 -2.882 -1.289 -0.005 -0.848 N03 9BE 3 9BE C04 C04 C 0 1 N N N 9.443 -11.084 -2.657 -0.622 0.003 0.456 C04 9BE 4 9BE C05 C05 C 0 1 Y N N 8.213 -11.927 -2.988 0.872 0.002 0.257 C05 9BE 5 9BE C06 C06 C 0 1 Y N N 7.238 -11.435 -3.857 1.556 -1.196 0.167 C06 9BE 6 9BE C07 C07 C 0 1 Y N N 6.116 -12.214 -4.169 2.926 -1.197 -0.015 C07 9BE 7 9BE C08 C08 C 0 1 Y N N 5.978 -13.478 -3.623 3.612 -0.001 -0.108 C08 9BE 8 9BE C09 C09 C 0 1 Y N N 6.956 -13.969 -2.751 2.928 1.197 -0.019 C09 9BE 9 9BE C10 C10 C 0 1 Y N N 8.069 -13.197 -2.435 1.557 1.198 0.158 C10 9BE 10 9BE H2 H2 H 0 1 N N N 9.590 -7.911 -4.064 -3.127 -0.015 -1.878 H2 9BE 11 9BE H3 H3 H 0 1 N N N 9.718 -11.236 -1.603 -0.914 0.896 1.008 H3 9BE 12 9BE H4 H4 H 0 1 N N N 10.280 -11.390 -3.302 -0.914 -0.884 1.019 H4 9BE 13 9BE H5 H5 H 0 1 N N N 7.349 -10.452 -4.290 1.020 -2.131 0.240 H5 9BE 14 9BE H6 H6 H 0 1 N N N 5.359 -11.828 -4.836 3.461 -2.133 -0.085 H6 9BE 15 9BE H7 H7 H 0 1 N N N 5.118 -14.084 -3.869 4.683 -0.002 -0.250 H7 9BE 16 9BE H8 H8 H 0 1 N N N 6.846 -14.953 -2.321 3.464 2.132 -0.092 H8 9BE 17 9BE H9 H9 H 0 1 N N N 8.821 -13.582 -1.762 1.021 2.134 0.224 H9 9BE 18 9BE H1 H1 H 0 1 N N N 8.477 -9.217 -2.304 -0.762 -0.010 -1.662 H1 9BE 19 # 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 9BE S01 C02 DOUB N N 1 9BE C07 C06 DOUB Y N 2 9BE C07 C08 SING Y N 3 9BE C02 N03 SING N N 4 9BE C06 C05 SING Y N 5 9BE C08 C09 DOUB Y N 6 9BE C05 C04 SING N N 7 9BE C05 C10 DOUB Y N 8 9BE N03 C04 SING N N 9 9BE C09 C10 SING Y N 10 9BE C02 H2 SING N N 11 9BE C04 H3 SING N N 12 9BE C04 H4 SING N N 13 9BE C06 H5 SING N N 14 9BE C07 H6 SING N N 15 9BE C08 H7 SING N N 16 9BE C09 H8 SING N N 17 9BE C10 H9 SING N N 18 9BE N03 H1 SING N N 19 # 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 9BE SMILES ACDLabs 12.01 S=CNCc1ccccc1 9BE InChI InChI 1.03 "InChI=1S/C8H9NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)" 9BE InChIKey InChI 1.03 QAADZYUXQLUXFX-UHFFFAOYSA-N 9BE SMILES_CANONICAL CACTVS 3.385 S=CNCc1ccccc1 9BE SMILES CACTVS 3.385 S=CNCc1ccccc1 9BE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC=S" 9BE SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC=S" # 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 9BE "SYSTEMATIC NAME" ACDLabs 12.01 N-benzylthioformamide 9BE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(phenylmethyl)methanethioamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9BE "Create component" 2013-12-17 PDBJ 9BE "Initial release" 2014-03-05 RCSB #