data_M6N # _chem_comp.id M6N _chem_comp.name "2-methyl-3~{H}-pyrido[3,4-d]pyrimidin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 161.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M6N _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 6T0O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M6N CAA C1 C 0 1 N N N 0.940 -4.525 4.398 3.266 1.294 0.001 CAA M6N 1 M6N CAC C2 C 0 1 Y N N 2.965 1.369 5.931 -2.899 -0.228 0.000 CAC M6N 2 M6N CAD C3 C 0 1 Y N N 2.063 0.967 4.938 -1.822 -1.092 0.000 CAD M6N 3 M6N CAE C4 C 0 1 Y N N 3.276 -0.839 6.613 -1.541 1.647 0.003 CAE M6N 4 M6N CAI C5 C 0 1 N N N 1.249 -3.045 4.554 1.914 0.628 -0.003 CAI M6N 5 M6N CAJ C6 C 0 1 N N N 0.860 -0.911 3.802 0.677 -1.378 -0.000 CAJ M6N 6 M6N CAK C7 C 0 1 Y N N 2.374 -1.336 5.630 -0.390 0.854 -0.002 CAK M6N 7 M6N CAL C8 C 0 1 Y N N 1.767 -0.432 4.793 -0.538 -0.551 -0.001 CAL M6N 8 M6N NAF N1 N 0 1 Y N N 3.531 0.458 6.723 -2.729 1.082 -0.001 NAF M6N 9 M6N NAG N2 N 0 1 N N N 2.097 -2.659 5.497 0.857 1.383 0.002 NAG M6N 10 M6N NAH N3 N 0 1 N N N 0.646 -2.201 3.726 1.867 -0.730 -0.001 NAH M6N 11 M6N OAB O1 O 0 1 N N N 0.227 -0.035 2.930 0.618 -2.593 0.001 OAB M6N 12 M6N H1 H1 H 0 1 N N N 1.507 -5.099 5.145 3.138 2.377 0.008 H1 M6N 13 M6N H2 H2 H 0 1 N N N -0.137 -4.692 4.547 3.819 0.989 0.889 H2 M6N 14 M6N H3 H3 H 0 1 N N N 1.226 -4.855 3.388 3.819 0.999 -0.891 H3 M6N 15 M6N H4 H4 H 0 1 N N N 3.202 2.415 6.055 -3.901 -0.631 -0.004 H4 M6N 16 M6N H5 H5 H 0 1 N N N 1.597 1.696 4.292 -1.971 -2.162 0.002 H5 M6N 17 M6N H6 H6 H 0 1 N N N 3.763 -1.532 7.283 -1.455 2.723 0.002 H6 M6N 18 M6N H7 H7 H 0 1 N N N 0.018 -2.556 3.033 2.692 -1.240 -0.001 H7 M6N 19 # # 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 M6N OAB CAJ DOUB N N 1 M6N NAH CAJ SING N N 2 M6N NAH CAI SING N N 3 M6N CAJ CAL SING N N 4 M6N CAA CAI SING N N 5 M6N CAI NAG DOUB N N 6 M6N CAL CAD DOUB Y N 7 M6N CAL CAK SING Y N 8 M6N CAD CAC SING Y N 9 M6N NAG CAK SING N N 10 M6N CAK CAE DOUB Y N 11 M6N CAC NAF DOUB Y N 12 M6N CAE NAF SING Y N 13 M6N CAA H1 SING N N 14 M6N CAA H2 SING N N 15 M6N CAA H3 SING N N 16 M6N CAC H4 SING N N 17 M6N CAD H5 SING N N 18 M6N CAE H6 SING N N 19 M6N NAH H7 SING N N 20 # # 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 M6N InChI InChI 1.03 "InChI=1S/C8H7N3O/c1-5-10-7-4-9-3-2-6(7)8(12)11-5/h2-4H,1H3,(H,10,11,12)" M6N InChIKey InChI 1.03 ZZGGQKRBGZEHKC-UHFFFAOYSA-N M6N SMILES_CANONICAL CACTVS 3.385 "CC1=Nc2cnccc2C(=O)N1" M6N SMILES CACTVS 3.385 "CC1=Nc2cnccc2C(=O)N1" M6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=Nc2cnccc2C(=O)N1" M6N SMILES "OpenEye OEToolkits" 2.0.7 "CC1=Nc2cnccc2C(=O)N1" # _pdbx_chem_comp_identifier.comp_id M6N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-methyl-3~{H}-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 M6N "Create component" 2019-10-03 PDBE M6N "Initial release" 2020-03-04 RCSB ##