data_S1V # _chem_comp.id S1V _chem_comp.name 1-ethanoylpiperidine-4-carbonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 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 152.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S1V _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 5R5I _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 S1V N1 N1 N 0 1 N N N 12.759 23.777 1.337 1.076 -0.057 -0.343 N1 S1V 1 S1V C4 C1 C 0 1 N N N 10.324 23.558 1.925 -0.961 1.246 -0.012 C4 S1V 2 S1V C5 C2 C 0 1 N N N 10.390 24.808 2.792 -1.751 0.001 -0.419 C5 S1V 3 S1V C6 C3 C 0 1 N N N 11.796 25.369 2.892 -1.011 -1.255 0.063 C6 S1V 4 S1V C7 C4 C 0 1 N N N 12.819 24.270 2.718 0.363 -1.315 -0.610 C7 S1V 5 S1V C8 C5 C 0 1 N N N 9.457 25.895 2.416 -3.089 0.048 0.192 C8 S1V 6 S1V C1 C6 C 0 1 N N N 15.093 24.385 0.866 3.028 1.229 0.463 C1 S1V 7 S1V C2 C7 C 0 1 N N N 13.807 23.711 0.486 2.311 -0.069 0.195 C2 S1V 8 S1V C3 C8 C 0 1 N N N 11.406 23.444 0.862 0.417 1.212 -0.680 C3 S1V 9 S1V N2 N2 N 0 1 N N N 8.668 26.722 2.290 -4.122 0.084 0.664 N2 S1V 10 S1V O1 O1 O 0 1 N N N 13.695 23.170 -0.614 2.846 -1.124 0.464 O1 S1V 11 S1V H1 H1 H 0 1 N N N 9.348 23.548 1.418 -1.497 2.139 -0.333 H1 S1V 12 S1V H2 H2 H 0 1 N N N 10.404 22.682 2.586 -0.842 1.263 1.072 H2 S1V 13 S1V H3 H3 H 0 1 N N N 10.112 24.491 3.808 -1.849 -0.028 -1.504 H3 S1V 14 S1V H4 H4 H 0 1 N N N 11.930 25.835 3.879 -0.891 -1.214 1.146 H4 S1V 15 S1V H5 H5 H 0 1 N N N 11.940 26.125 2.107 -1.586 -2.141 -0.206 H5 S1V 16 S1V H6 H6 H 0 1 N N N 12.598 23.447 3.414 0.239 -1.443 -1.685 H6 S1V 17 S1V H7 H7 H 0 1 N N N 13.824 24.666 2.925 0.933 -2.150 -0.204 H7 S1V 18 S1V H8 H8 H 0 1 N N N 15.814 24.293 0.040 2.791 1.575 1.469 H8 S1V 19 S1V H9 H9 H 0 1 N N N 14.903 25.449 1.070 4.104 1.075 0.376 H9 S1V 20 S1V H10 H10 H 0 1 N N N 15.505 23.907 1.767 2.709 1.977 -0.263 H10 S1V 21 S1V H11 H11 H 0 1 N N N 11.152 24.127 0.038 1.020 2.044 -0.316 H11 S1V 22 S1V H12 H12 H 0 1 N N N 11.416 22.409 0.491 0.301 1.288 -1.761 H12 S1V 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 S1V O1 C2 DOUB N N 1 S1V C2 C1 SING N N 2 S1V C2 N1 SING N N 3 S1V C3 N1 SING N N 4 S1V C3 C4 SING N N 5 S1V N1 C7 SING N N 6 S1V C4 C5 SING N N 7 S1V N2 C8 TRIP N N 8 S1V C8 C5 SING N N 9 S1V C7 C6 SING N N 10 S1V C5 C6 SING N N 11 S1V C4 H1 SING N N 12 S1V C4 H2 SING N N 13 S1V C5 H3 SING N N 14 S1V C6 H4 SING N N 15 S1V C6 H5 SING N N 16 S1V C7 H6 SING N N 17 S1V C7 H7 SING N N 18 S1V C1 H8 SING N N 19 S1V C1 H9 SING N N 20 S1V C1 H10 SING N N 21 S1V C3 H11 SING N N 22 S1V C3 H12 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 S1V InChI InChI 1.03 "InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3" S1V InChIKey InChI 1.03 NFDGRMQIOHRQHF-UHFFFAOYSA-N S1V SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)C#N" S1V SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)C#N" S1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)C#N" S1V SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)C#N" # _pdbx_chem_comp_identifier.comp_id S1V _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 1-ethanoylpiperidine-4-carbonitrile # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S1V "Create component" 2020-03-03 RCSB S1V "Initial release" 2020-07-01 RCSB ##