data_S0P # _chem_comp.id S0P _chem_comp.name "~{N}-(4-cyanophenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 160.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0P _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 5R57 _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 S0P N1 N1 N 0 1 N N N 13.115 22.429 2.354 1.940 -0.757 -0.257 N1 S0P 1 S0P C4 C1 C 0 1 Y N N 10.772 23.102 2.121 0.089 0.782 -0.414 C4 S0P 2 S0P C5 C2 C 0 1 Y N N 9.795 24.073 2.196 -1.262 1.038 -0.337 C5 S0P 3 S0P C6 C3 C 0 1 Y N N 10.129 25.363 2.567 -2.150 0.006 -0.022 C6 S0P 4 S0P C7 C4 C 0 1 Y N N 11.444 25.678 2.873 -1.663 -1.283 0.215 C7 S0P 5 S0P C8 C5 C 0 1 Y N N 12.423 24.704 2.803 -0.311 -1.531 0.136 C8 S0P 6 S0P C1 C6 C 0 1 N N N 11.881 20.416 2.939 4.301 -0.039 -0.089 C1 S0P 7 S0P C2 C7 C 0 1 N N N 13.013 21.083 2.211 2.825 0.192 0.108 C2 S0P 8 S0P C3 C8 C 0 1 Y N N 12.090 23.405 2.436 0.570 -0.502 -0.178 C3 S0P 9 S0P C9 C9 C 0 1 N N N 9.110 26.379 2.614 -3.555 0.268 0.060 C9 S0P 10 S0P N2 N2 N 0 1 N N N 8.221 27.104 2.551 -4.670 0.476 0.124 N2 S0P 11 S0P O1 O1 O 0 1 N N N 13.806 20.430 1.547 2.433 1.231 0.595 O1 S0P 12 S0P H1 H1 H 0 1 N N N 14.048 22.784 2.410 2.255 -1.616 -0.579 H1 S0P 13 S0P H2 H2 H 0 1 N N N 10.510 22.100 1.815 0.776 1.578 -0.662 H2 S0P 14 S0P H3 H3 H 0 1 N N N 8.769 23.826 1.965 -1.634 2.035 -0.520 H3 S0P 15 S0P H4 H4 H 0 1 N N N 11.704 26.684 3.166 -2.346 -2.083 0.459 H4 S0P 16 S0P H5 H5 H 0 1 N N N 13.448 24.953 3.034 0.067 -2.527 0.318 H5 S0P 17 S0P H6 H6 H 0 1 N N N 11.919 19.331 2.762 4.506 -0.196 -1.148 H6 S0P 18 S0P H7 H7 H 0 1 N N N 11.971 20.615 4.017 4.855 0.832 0.263 H7 S0P 19 S0P H8 H8 H 0 1 N N N 10.924 20.814 2.571 4.610 -0.918 0.476 H8 S0P 20 # # 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 S0P O1 C2 DOUB N N 1 S0P C4 C5 DOUB Y N 2 S0P C4 C3 SING Y N 3 S0P C5 C6 SING Y N 4 S0P C2 N1 SING N N 5 S0P C2 C1 SING N N 6 S0P N1 C3 SING N N 7 S0P C3 C8 DOUB Y N 8 S0P N2 C9 TRIP N N 9 S0P C6 C9 SING N N 10 S0P C6 C7 DOUB Y N 11 S0P C8 C7 SING Y N 12 S0P N1 H1 SING N N 13 S0P C4 H2 SING N N 14 S0P C5 H3 SING N N 15 S0P C7 H4 SING N N 16 S0P C8 H5 SING N N 17 S0P C1 H6 SING N N 18 S0P C1 H7 SING N N 19 S0P C1 H8 SING N N 20 # # 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 S0P InChI InChI 1.03 "InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)" S0P InChIKey InChI 1.03 UFKRTEWFEYWIHD-UHFFFAOYSA-N S0P SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C#N" S0P SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C#N" S0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)C#N" S0P SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)C#N" # _pdbx_chem_comp_identifier.comp_id S0P _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 "~{N}-(4-cyanophenyl)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 S0P "Create component" 2020-03-03 RCSB S0P "Initial release" 2020-07-01 RCSB ##