data_SW7 # _chem_comp.id SW7 _chem_comp.name 4-methylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 135.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SW7 _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 5RA7 _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 SW7 C4 C1 C 0 1 Y N N 50.837 113.330 30.121 0.628 -0.031 0.001 C4 SW7 1 SW7 C5 C2 C 0 1 Y N N 51.720 113.667 31.155 -0.094 -1.226 0.000 C5 SW7 2 SW7 C6 C3 C 0 1 Y N N 51.302 114.522 32.178 -1.473 -1.194 -0.000 C6 SW7 3 SW7 C7 C4 C 0 1 N N N 51.248 112.308 29.082 2.106 -0.058 0.000 C7 SW7 4 SW7 N N1 N 0 1 N N N 52.318 111.482 29.376 2.801 1.097 0.001 N SW7 5 SW7 C C5 C 0 1 N N N 49.543 115.984 33.248 -3.647 0.045 0.000 C SW7 6 SW7 O O1 O 0 1 N N N 50.656 112.153 28.018 2.695 -1.121 -0.001 O SW7 7 SW7 C1 C6 C 0 1 Y N N 50.009 115.053 32.170 -2.141 0.018 0.000 C1 SW7 8 SW7 C2 C7 C 0 1 Y N N 49.128 114.720 31.125 -1.431 1.206 0.001 C2 SW7 9 SW7 C3 C8 C 0 1 Y N N 49.552 113.862 30.102 -0.051 1.188 -0.004 C3 SW7 10 SW7 H1 H1 H 0 1 N N N 52.723 113.266 31.161 0.426 -2.172 -0.001 H1 SW7 11 SW7 H2 H2 H 0 1 N N N 51.981 114.774 32.979 -2.033 -2.117 -0.001 H2 SW7 12 SW7 H3 H3 H 0 1 N N N 52.596 110.774 28.727 2.331 1.946 0.002 H3 SW7 13 SW7 H4 H4 H 0 1 N N N 52.813 111.593 30.238 3.771 1.080 0.001 H4 SW7 14 SW7 H5 H5 H 0 1 N N N 49.088 115.403 34.064 -4.011 0.051 1.028 H5 SW7 15 SW7 H6 H6 H 0 1 N N N 50.400 116.553 33.637 -3.995 0.941 -0.513 H6 SW7 16 SW7 H7 H7 H 0 1 N N N 48.799 116.680 32.834 -4.027 -0.838 -0.514 H7 SW7 17 SW7 H8 H8 H 0 1 N N N 48.127 115.125 31.111 -1.958 2.148 0.001 H8 SW7 18 SW7 H9 H9 H 0 1 N N N 48.878 113.613 29.295 0.502 2.116 -0.003 H9 SW7 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 SW7 O C7 DOUB N N 1 SW7 C7 N SING N N 2 SW7 C7 C4 SING N N 3 SW7 C3 C4 DOUB Y N 4 SW7 C3 C2 SING Y N 5 SW7 C4 C5 SING Y N 6 SW7 C2 C1 DOUB Y N 7 SW7 C5 C6 DOUB Y N 8 SW7 C1 C6 SING Y N 9 SW7 C1 C SING N N 10 SW7 C5 H1 SING N N 11 SW7 C6 H2 SING N N 12 SW7 N H3 SING N N 13 SW7 N H4 SING N N 14 SW7 C H5 SING N N 15 SW7 C H6 SING N N 16 SW7 C H7 SING N N 17 SW7 C2 H8 SING N N 18 SW7 C3 H9 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 SW7 InChI InChI 1.03 "InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)" SW7 InChIKey InChI 1.03 UHBGYFCCKRAEHA-UHFFFAOYSA-N SW7 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C(N)=O" SW7 SMILES CACTVS 3.385 "Cc1ccc(cc1)C(N)=O" SW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)N" SW7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)N" # _pdbx_chem_comp_identifier.comp_id SW7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 4-methylbenzamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SW7 "Create component" 2020-03-11 RCSB SW7 "Initial release" 2020-07-22 RCSB ##