data_BFE # _chem_comp.id BFE _chem_comp.name "N-(2-sulfanylethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2010-03-11 _chem_comp.pdbx_modified_date 2011-07-01 _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 181.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFE _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 3M2Z _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 BFE C4 C4 C 0 1 Y N N 27.091 -4.193 4.490 -1.715 0.199 -0.002 C4 BFE 1 BFE C5 C5 C 0 1 Y N N 27.747 -5.435 4.474 -2.793 1.086 -0.000 C5 BFE 2 BFE C6 C6 C 0 1 Y N N 28.015 -6.095 3.270 -4.083 0.598 -0.001 C6 BFE 3 BFE C7 C7 C 0 1 N N N 26.765 -3.431 5.765 -0.329 0.714 -0.000 C7 BFE 4 BFE C10 C10 C 0 1 N N N 25.583 -1.733 7.079 2.082 0.366 0.000 C10 BFE 5 BFE C2 C2 C 0 1 Y N N 26.962 -4.309 2.054 -3.247 -1.651 0.005 C2 BFE 6 BFE C3 C3 C 0 1 Y N N 26.697 -3.657 3.261 -1.951 -1.177 0.001 C3 BFE 7 BFE N9 N9 N 0 1 N N N 26.097 -2.256 5.820 0.709 -0.145 -0.001 N9 BFE 8 BFE C11 C11 C 0 1 N N N 24.363 -2.470 7.692 3.063 -0.809 -0.002 C11 BFE 9 BFE S12 S12 S 0 1 N N N 23.700 -1.396 9.036 4.763 -0.176 0.000 S12 BFE 10 BFE O8 O8 O 0 1 N N N 27.158 -3.965 6.842 -0.127 1.913 0.003 O8 BFE 11 BFE C1 C1 C 0 1 Y N N 27.630 -5.535 2.050 -4.311 -0.766 -0.004 C1 BFE 12 BFE H5 H5 H 0 1 N N N 28.049 -5.888 5.407 -2.617 2.151 0.002 H5 BFE 13 BFE H6 H6 H 0 1 N N N 28.525 -7.047 3.284 -4.918 1.284 -0.000 H6 BFE 14 BFE H10 H10 H 0 1 N N N 26.400 -1.793 7.813 2.244 0.976 -0.888 H10 BFE 15 BFE H10A H10A H 0 0 N N N 25.275 -0.693 6.897 2.243 0.972 0.892 H10A BFE 16 BFE H2 H2 H 0 1 N N N 26.649 -3.863 1.121 -3.431 -2.715 0.007 H2 BFE 17 BFE H3 H3 H 0 1 N N N 26.173 -2.713 3.244 -1.122 -1.868 -0.000 H3 BFE 18 BFE HN9 HN9 H 0 1 N N N 25.953 -1.735 4.979 0.547 -1.101 -0.004 HN9 BFE 19 BFE H11 H11 H 0 1 N N N 23.594 -2.638 6.924 2.901 -1.419 0.887 H11 BFE 20 BFE H11A H11A H 0 0 N N N 24.672 -3.444 8.100 2.902 -1.415 -0.893 H11A BFE 21 BFE HS12 HS12 H 0 0 N N N 22.697 -2.098 9.473 5.504 -1.299 -0.002 HS12 BFE 22 BFE H1 H1 H 0 1 N N N 27.845 -6.041 1.120 -5.323 -1.143 -0.004 H1 BFE 23 # 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 BFE C4 C5 DOUB Y N 1 BFE C4 C7 SING N N 2 BFE C4 C3 SING Y N 3 BFE C5 C6 SING Y N 4 BFE C6 C1 DOUB Y N 5 BFE C7 N9 SING N N 6 BFE C7 O8 DOUB N N 7 BFE C10 N9 SING N N 8 BFE C10 C11 SING N N 9 BFE C2 C3 DOUB Y N 10 BFE C2 C1 SING Y N 11 BFE C11 S12 SING N N 12 BFE C5 H5 SING N N 13 BFE C6 H6 SING N N 14 BFE C10 H10 SING N N 15 BFE C10 H10A SING N N 16 BFE C2 H2 SING N N 17 BFE C3 H3 SING N N 18 BFE N9 HN9 SING N N 19 BFE C11 H11 SING N N 20 BFE C11 H11A SING N N 21 BFE S12 HS12 SING N N 22 BFE C1 H1 SING N N 23 # 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 BFE SMILES ACDLabs 12.01 "O=C(NCCS)c1ccccc1" BFE SMILES_CANONICAL CACTVS 3.370 "SCCNC(=O)c1ccccc1" BFE SMILES CACTVS 3.370 "SCCNC(=O)c1ccccc1" BFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(=O)NCCS" BFE SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(=O)NCCS" BFE InChI InChI 1.03 "InChI=1S/C9H11NOS/c11-9(10-6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)" BFE InChIKey InChI 1.03 VQLAUZQBHULEDZ-UHFFFAOYSA-N # 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 BFE "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-sulfanylethyl)benzamide" BFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(2-sulfanylethyl)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 BFE "Create component" 2010-03-11 RCSB BFE "Modify aromatic_flag" 2011-06-04 RCSB BFE "Modify descriptor" 2011-06-04 RCSB #