data_66Z # _chem_comp.id 66Z _chem_comp.name "(1~{S},4~{R})-3-azabicyclo[2.2.1]hept-5-en-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-10 _chem_comp.pdbx_modified_date 2017-01-26 _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 109.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 66Z _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 5HWH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 66Z C1 C1 C 0 1 N N N 25.707 19.695 7.820 0.818 0.223 -1.357 C1 66Z 1 66Z N1 N1 N 0 1 N N N 23.638 19.215 8.648 -0.454 1.143 0.397 N1 66Z 2 66Z O1 O1 O 0 1 N N N 22.543 20.993 7.469 -2.268 -0.256 0.185 O1 66Z 3 66Z C2 C2 C 0 1 N N S 24.659 20.025 6.722 -0.037 -0.890 -0.644 C2 66Z 4 66Z C3 C3 C 0 1 N N N 24.590 18.705 6.031 0.910 -1.245 0.513 C3 66Z 5 66Z C4 C4 C 0 1 N N N 24.639 17.757 7.016 1.503 -0.129 0.893 C4 66Z 6 66Z C5 C5 C 0 1 N N R 24.861 18.504 8.361 0.979 1.004 0.001 C5 66Z 7 66Z C6 C6 C 0 1 N N N 23.409 20.224 7.634 -1.095 0.004 0.024 C6 66Z 8 66Z H3 H1 H 0 1 N N N 26.685 19.393 7.418 1.765 -0.151 -1.746 H3 66Z 9 66Z H4 H2 H 0 1 N N N 25.846 20.504 8.552 0.255 0.782 -2.104 H4 66Z 10 66Z H7 H3 H 0 1 N N N 23.039 19.038 9.429 -0.854 1.907 0.841 H7 66Z 11 66Z H1 H4 H 0 1 N N N 24.909 20.888 6.088 -0.404 -1.709 -1.263 H1 66Z 12 66Z H5 H5 H 0 1 N N N 24.516 18.532 4.967 1.061 -2.227 0.937 H5 66Z 13 66Z H6 H6 H 0 1 N N N 24.542 16.690 6.884 2.227 -0.031 1.688 H6 66Z 14 66Z H2 H7 H 0 1 N N N 25.321 17.916 9.169 1.576 1.916 -0.026 H2 66Z 15 # 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 66Z C3 C2 SING N N 1 66Z C3 C4 DOUB N N 2 66Z C2 C6 SING N N 3 66Z C2 C1 SING N N 4 66Z C4 C5 SING N N 5 66Z O1 C6 DOUB N N 6 66Z C6 N1 SING N N 7 66Z C1 C5 SING N N 8 66Z C5 N1 SING N N 9 66Z C1 H3 SING N N 10 66Z C1 H4 SING N N 11 66Z N1 H7 SING N N 12 66Z C2 H1 SING N N 13 66Z C3 H5 SING N N 14 66Z C4 H6 SING N N 15 66Z C5 H2 SING N N 16 # 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 66Z InChI InChI 1.03 "InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1" 66Z InChIKey InChI 1.03 DDUFYKNOXPZZIW-UHNVWZDZSA-N 66Z SMILES_CANONICAL CACTVS 3.385 "O=C1N[C@@H]2C[C@H]1C=C2" 66Z SMILES CACTVS 3.385 "O=C1N[CH]2C[CH]1C=C2" 66Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@H]2C=C[C@@H]1NC2=O" 66Z SMILES "OpenEye OEToolkits" 2.0.4 C1C2C=CC1NC2=O # 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 66Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{S},4~{R})-3-azabicyclo[2.2.1]hept-5-en-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 66Z "Create component" 2016-02-10 PDBJ 66Z "Initial release" 2017-02-01 RCSB #