data_4P0 # _chem_comp.id 4P0 _chem_comp.name "1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-30 _chem_comp.pdbx_modified_date 2015-05-08 _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 165.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4P0 _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 4ZJS _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 4P0 C10 C1 C 0 1 N N N -26.184 29.061 84.584 -2.271 0.039 0.010 C10 4P0 1 4P0 C11 C2 C 0 1 N N N -26.126 27.619 84.930 -2.862 -1.328 0.241 C11 4P0 2 4P0 O12 O1 O 0 1 N N N -25.687 29.499 83.564 -2.994 1.012 -0.041 O12 4P0 3 4P0 C1 C3 C 0 1 N N R -27.157 32.657 87.045 2.081 -0.296 0.791 C1 4P0 4 4P0 C2 C4 C 0 1 N N N -28.503 32.734 86.357 2.420 -0.771 -0.651 C2 4P0 5 4P0 C3 C5 C 0 1 N N N -28.451 31.781 85.197 1.038 -1.049 -1.289 C3 4P0 6 4P0 C4 C6 C 0 1 N N R -27.016 31.350 85.082 0.040 -1.034 -0.118 C4 4P0 7 4P0 C6 C7 C 0 1 N N N -26.838 29.966 85.531 -0.819 0.194 -0.147 C6 4P0 8 4P0 C7 C8 C 0 1 N N N -27.065 31.583 88.112 1.920 1.215 0.757 C7 4P0 9 4P0 C8 C9 C 0 1 N N N -27.807 30.300 87.793 1.149 1.659 -0.486 C8 4P0 10 4P0 C9 C10 C 0 1 N N N -27.155 29.475 86.729 -0.339 1.433 -0.244 C9 4P0 11 4P0 N5 N1 N 0 1 N N N -26.246 32.266 85.959 0.859 -1.015 1.110 N5 4P0 12 4P0 H111 H1 H 0 0 N N N -25.587 27.074 84.141 -2.821 -1.567 1.303 H111 4P0 13 4P0 H112 H2 H 0 0 N N N -25.600 27.493 85.888 -3.899 -1.336 -0.094 H112 4P0 14 4P0 H113 H3 H 0 0 N N N -27.148 27.222 85.017 -2.293 -2.069 -0.321 H113 4P0 15 4P0 HC1 H4 H 0 1 N N N -26.880 33.637 87.461 2.878 -0.576 1.488 HC1 4P0 16 4P0 HC22 H5 H 0 0 N N N -28.687 33.757 85.999 2.960 -0.001 -1.203 HC22 4P0 17 4P0 HC23 H6 H 0 0 N N N -29.302 32.440 87.054 3.016 -1.689 -0.622 HC23 4P0 18 4P0 HC33 H7 H 0 0 N N N -28.775 32.284 84.274 0.784 -0.296 -2.030 HC33 4P0 19 4P0 HC32 H8 H 0 0 N N N -29.098 30.912 85.387 1.041 -2.036 -1.764 HC32 4P0 20 4P0 HC4 H9 H 0 1 N N N -26.680 31.457 84.040 -0.585 -1.936 -0.140 HC4 4P0 21 4P0 HC73 H10 H 0 0 N N N -26.003 31.336 88.258 1.379 1.541 1.646 HC73 4P0 22 4P0 HC72 H11 H 0 0 N N N -27.477 31.993 89.046 2.906 1.682 0.749 HC72 4P0 23 4P0 HC82 H12 H 0 0 N N N -28.822 30.560 87.457 1.315 2.735 -0.628 HC82 4P0 24 4P0 HC83 H13 H 0 0 N N N -27.868 29.697 88.711 1.487 1.140 -1.367 HC83 4P0 25 4P0 HC9 H14 H 0 1 N N N -26.932 28.440 86.940 -1.008 2.276 -0.151 HC9 4P0 26 4P0 HN52 H15 H 0 0 N N N -25.444 31.798 86.331 0.365 -0.575 1.872 HN52 4P0 27 # 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 4P0 O12 C10 DOUB N N 1 4P0 C10 C11 SING N N 2 4P0 C10 C6 SING N N 3 4P0 C4 C3 SING N N 4 4P0 C4 C6 SING N N 5 4P0 C4 N5 SING N N 6 4P0 C3 C2 SING N N 7 4P0 C6 C9 DOUB N N 8 4P0 N5 C1 SING N N 9 4P0 C2 C1 SING N N 10 4P0 C9 C8 SING N N 11 4P0 C1 C7 SING N N 12 4P0 C8 C7 SING N N 13 4P0 C11 H111 SING N N 14 4P0 C11 H112 SING N N 15 4P0 C11 H113 SING N N 16 4P0 C1 HC1 SING N N 17 4P0 C2 HC22 SING N N 18 4P0 C2 HC23 SING N N 19 4P0 C3 HC33 SING N N 20 4P0 C3 HC32 SING N N 21 4P0 C4 HC4 SING N N 22 4P0 C7 HC73 SING N N 23 4P0 C7 HC72 SING N N 24 4P0 C8 HC82 SING N N 25 4P0 C8 HC83 SING N N 26 4P0 C9 HC9 SING N N 27 4P0 N5 HN52 SING N N 28 # 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 4P0 SMILES ACDLabs 12.01 "C(C)(C=1C2CCC(CCC=1)N2)=O" 4P0 InChI InChI 1.03 "InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1" 4P0 InChIKey InChI 1.03 SGNXVBOIDPPRJJ-PSASIEDQSA-N 4P0 SMILES_CANONICAL CACTVS 3.385 "CC(=O)C1=CCC[C@@H]2CC[C@H]1N2" 4P0 SMILES CACTVS 3.385 "CC(=O)C1=CCC[CH]2CC[CH]1N2" 4P0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)C1=CCC[C@@H]2CC[C@H]1N2" 4P0 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)C1=CCCC2CCC1N2" # 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 4P0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone" 4P0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(1R,6R)-9-azabicyclo[4.2.1]non-4-en-5-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4P0 "Create component" 2015-04-30 RCSB 4P0 "Initial release" 2015-05-13 RCSB #