data_N5J # _chem_comp.id N5J _chem_comp.name "3H-pyrido[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-30 _chem_comp.pdbx_modified_date 2016-01-15 _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 147.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N5J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 N5J O O O 0 1 N N N ? ? ? 1.746 -1.977 0.003 O N5J 1 N5J C1 C1 C 0 1 N N N ? ? ? 1.374 -0.819 0.002 C1 N5J 2 N5J N1 N1 N 0 1 N N N ? ? ? 2.260 0.207 0.000 N1 N5J 3 N5J C2 C2 C 0 1 N N N ? ? ? 1.826 1.494 -0.001 C2 N5J 4 N5J N2 N2 N 0 1 N N N ? ? ? 0.571 1.829 -0.001 N2 N5J 5 N5J C3 C3 C 0 1 Y N N ? ? ? -0.411 0.895 0.001 C3 N5J 6 N5J N3 N3 N 0 1 Y N N ? ? ? -2.681 0.285 0.002 N3 N5J 7 N5J C4 C4 C 0 1 Y N N ? ? ? -1.767 1.232 0.001 C4 N5J 8 N5J C5 C5 C 0 1 Y N N ? ? ? -2.378 -1.001 0.003 C5 N5J 9 N5J C6 C6 C 0 1 Y N N ? ? ? -1.066 -1.431 -0.007 C6 N5J 10 N5J C7 C7 C 0 1 Y N N ? ? ? -0.055 -0.473 -0.003 C7 N5J 11 N5J HN1 HN1 H 0 1 N N N ? ? ? 3.211 0.020 -0.000 HN1 N5J 12 N5J H2 H2 H 0 1 N N N ? ? ? 2.565 2.282 -0.002 H2 N5J 13 N5J H4 H4 H 0 1 N N N ? ? ? -2.065 2.270 0.000 H4 N5J 14 N5J H5 H5 H 0 1 N N N ? ? ? -3.174 -1.731 0.004 H5 N5J 15 N5J H6 H6 H 0 1 N N N ? ? ? -0.829 -2.485 -0.006 H6 N5J 16 # # 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 N5J O C1 DOUB N N 1 N5J C1 N1 SING N N 2 N5J C1 C7 SING N N 3 N5J N1 C2 SING N N 4 N5J C2 N2 DOUB N N 5 N5J N2 C3 SING N N 6 N5J C3 C4 DOUB Y N 7 N5J C3 C7 SING Y N 8 N5J N3 C4 SING Y N 9 N5J N3 C5 DOUB Y N 10 N5J C5 C6 SING Y N 11 N5J C6 C7 DOUB Y N 12 N5J N1 HN1 SING N N 13 N5J C2 H2 SING N N 14 N5J C4 H4 SING N N 15 N5J C5 H5 SING N N 16 N5J C6 H6 SING N N 17 # # 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 N5J InChI InChI 1.03 "InChI=1S/C7H5N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4H,(H,9,10,11)" N5J InChIKey InChI 1.03 QMOPAFMMLWUTKI-UHFFFAOYSA-N N5J SMILES_CANONICAL CACTVS 3.385 O=C1NC=Nc2cnccc12 N5J SMILES CACTVS 3.385 O=C1NC=Nc2cnccc12 N5J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cncc2c1C(=O)NC=N2" N5J SMILES "OpenEye OEToolkits" 1.7.6 "c1cncc2c1C(=O)NC=N2" # _pdbx_chem_comp_identifier.comp_id N5J _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "3H-pyrido[3,4-d]pyrimidin-4-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 N5J "Create component" 2015-11-30 EBI N5J "Initial release" 2016-01-20 RCSB ##