data_6R3 # _chem_comp.id 6R3 _chem_comp.name 2-azanylpenta-1,4-dien-3-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 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 2016-05-27 _chem_comp.pdbx_modified_date 2016-09-30 _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 97.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R3 _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 5K2Z _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 6R3 C1 C1 C 0 1 N N N 15.914 -30.431 21.804 1.339 1.547 0.000 C1 6R3 1 6R3 C2 C2 C 0 1 N N N 15.015 -31.214 22.412 1.104 0.230 0.000 C2 6R3 2 6R3 C3 C3 C 0 1 N N N 13.680 -31.046 22.449 -0.283 -0.271 0.000 C3 6R3 3 6R3 C4 C4 C 0 1 N N N 13.015 -30.025 21.844 -1.407 0.675 0.000 C4 6R3 4 6R3 C5 C5 C 0 1 N N N 11.697 -29.930 21.922 -2.660 0.222 0.000 C5 6R3 5 6R3 O7 O1 O 0 1 N N N 13.036 -31.893 23.069 -0.497 -1.469 -0.000 O7 6R3 6 6R3 N6 N1 N 0 1 N N N 15.458 -32.304 23.049 2.173 -0.671 -0.000 N6 6R3 7 6R3 H1 H1 H 0 1 N N N 16.963 -30.687 21.837 2.355 1.914 0.000 H1 6R3 8 6R3 H2 H2 H 0 1 N N N 15.591 -29.543 21.281 0.513 2.243 -0.004 H2 6R3 9 6R3 H4 H4 H 0 1 N N N 13.570 -29.281 21.292 -1.217 1.739 0.000 H4 6R3 10 6R3 H5 H5 H 0 1 N N N 11.185 -29.113 21.436 -2.849 -0.841 -0.000 H5 6R3 11 6R3 H6 H6 H 0 1 N N N 11.134 -30.670 22.472 -3.486 0.918 0.000 H6 6R3 12 6R3 H7 H7 H 0 1 N N N 14.684 -32.791 23.454 3.086 -0.341 0.000 H7 6R3 13 6R3 H8 H8 H 0 1 N N N 15.926 -32.903 22.399 2.003 -1.625 -0.000 H8 6R3 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 6R3 C1 C2 DOUB N N 1 6R3 C4 C5 DOUB N N 2 6R3 C4 C3 SING N N 3 6R3 C2 C3 SING N N 4 6R3 C2 N6 SING N N 5 6R3 C3 O7 DOUB N N 6 6R3 C1 H1 SING N N 7 6R3 C1 H2 SING N N 8 6R3 C4 H4 SING N N 9 6R3 C5 H5 SING N N 10 6R3 C5 H6 SING N N 11 6R3 N6 H7 SING N N 12 6R3 N6 H8 SING N N 13 # 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 6R3 InChI InChI 1.03 "InChI=1S/C5H7NO/c1-3-5(7)4(2)6/h3H,1-2,6H2" 6R3 InChIKey InChI 1.03 AHTXUWSCLWCTPN-UHFFFAOYSA-N 6R3 SMILES_CANONICAL CACTVS 3.385 "NC(=C)C(=O)C=C" 6R3 SMILES CACTVS 3.385 "NC(=C)C(=O)C=C" 6R3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C=CC(=O)C(=C)N" 6R3 SMILES "OpenEye OEToolkits" 2.0.5 "C=CC(=O)C(=C)N" # 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 6R3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 2-azanylpenta-1,4-dien-3-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 6R3 "Create component" 2016-05-27 RCSB 6R3 "Other modification" 2016-06-02 RCSB 6R3 "Initial release" 2016-10-05 RCSB #