data_2X7 # _chem_comp.id 2X7 _chem_comp.name "(3E)-3-iminooxepin-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4Z,6Z)-3-iminooxepin-2(3H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 123.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2X7 _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 3VSJ _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 2X7 O1 O1 O 0 1 N N N 103.791 58.577 20.443 -1.452 -1.372 -0.823 O1 2X7 1 2X7 C1 C1 C 0 1 N N N 103.808 58.407 19.232 -0.716 -0.749 -0.099 C1 2X7 2 2X7 C2 C2 C 0 1 N N N 104.045 59.500 18.302 -0.914 0.694 0.097 C2 2X7 3 2X7 N N N 0 1 N N N 104.773 60.468 18.655 -1.996 1.116 0.632 N 2X7 4 2X7 C3 C3 C 0 1 N N N 103.362 59.658 17.006 0.113 1.656 -0.312 C3 2X7 5 2X7 C4 C4 C 0 1 N N N 102.506 58.806 16.436 1.381 1.371 -0.300 C4 2X7 6 2X7 C5 C5 C 0 1 N N N 101.993 57.530 16.934 2.035 0.120 -0.028 C5 2X7 7 2X7 C6 C6 C 0 1 N N N 102.481 56.777 17.916 1.581 -1.043 0.274 C6 2X7 8 2X7 O2 O2 O 0 1 N N N 103.658 57.069 18.719 0.298 -1.373 0.548 O2 2X7 9 2X7 H1 H1 H 0 1 N N N 105.118 60.357 19.587 -2.680 0.485 0.906 H1 2X7 10 2X7 H2 H2 H 0 1 N N N 103.577 60.562 16.456 -0.196 2.639 -0.636 H2 2X7 11 2X7 H3 H3 H 0 1 N N N 102.139 59.103 15.465 2.040 2.196 -0.530 H3 2X7 12 2X7 H4 H4 H 0 1 N N N 101.108 57.152 16.443 3.113 0.167 -0.089 H4 2X7 13 2X7 H5 H5 H 0 1 N N N 101.953 55.862 18.138 2.303 -1.845 0.317 H5 2X7 14 # # 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 2X7 C4 C5 SING N N 1 2X7 C4 C3 DOUB N N 2 2X7 C5 C6 DOUB N N 3 2X7 C3 C2 SING N N 4 2X7 C6 O2 SING N N 5 2X7 C2 N DOUB N N 6 2X7 C2 C1 SING N N 7 2X7 O2 C1 SING N N 8 2X7 C1 O1 DOUB N N 9 2X7 N H1 SING N N 10 2X7 C3 H2 SING N N 11 2X7 C4 H3 SING N N 12 2X7 C5 H4 SING N N 13 2X7 C6 H5 SING N N 14 # # 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 2X7 SMILES ACDLabs 12.01 O=C1OC=CC=CC1=[N@H] 2X7 InChI InChI 1.03 "InChI=1S/C6H5NO2/c7-5-3-1-2-4-9-6(5)8/h1-4,7H/b7-5+" 2X7 InChIKey InChI 1.03 HQPIXVSGYRVKOL-FNORWQNLSA-N 2X7 SMILES_CANONICAL CACTVS 3.370 N=C1C=CC=COC1=O 2X7 SMILES CACTVS 3.370 N=C1C=CC=COC1=O 2X7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\C=CC=COC1=O" 2X7 SMILES "OpenEye OEToolkits" 1.7.6 "C1=CC(=N)C(=O)OC=C1" # # 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 2X7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3E)-3-iminooxepin-2(3H)-one" 2X7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-azanylideneoxepin-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 2X7 "Create component" 2012-05-23 PDBJ 2X7 "Initial release" 2013-01-11 RCSB 2X7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2X7 _pdbx_chem_comp_synonyms.name "(4Z,6Z)-3-iminooxepin-2(3H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##