data_NU1 # _chem_comp.id NU1 _chem_comp.name 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NU1025 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 176.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NU1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4PAX _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 NU1 C5 C5 C 0 1 Y N N 39.844 22.514 21.982 0.957 0.016 -1.738 C5 NU1 1 NU1 O5 O5 O 0 1 N N N 38.495 22.389 21.585 2.293 0.023 -1.989 O5 NU1 2 NU1 C4A C4A C 0 1 Y N N 40.864 23.064 21.118 0.488 0.009 -0.418 C4A NU1 3 NU1 N4 N4 N 0 1 Y N N 40.581 23.514 19.854 1.337 0.011 0.639 N4 NU1 4 NU1 C3 C3 C 0 1 Y N N 41.475 24.012 19.081 0.902 0.006 1.862 C3 NU1 5 NU1 C9 C9 C 0 1 N N N 41.066 24.471 17.721 1.912 0.008 2.980 C9 NU1 6 NU1 N2 N2 N 0 1 Y N N 42.765 24.131 19.415 -0.417 -0.007 2.185 N2 NU1 7 NU1 C1 C1 C 0 1 Y N N 43.208 23.734 20.620 -1.363 -0.005 1.217 C1 NU1 8 NU1 O1 O1 O 0 1 N N N 44.388 23.836 20.966 -2.549 -0.013 1.491 O1 NU1 9 NU1 C8A C8A C 0 1 Y N N 42.200 23.153 21.586 -0.903 0.000 -0.179 C8A NU1 10 NU1 C8 C8 C 0 1 Y N N 42.544 22.708 22.885 -1.795 -0.001 -1.250 C8 NU1 11 NU1 C7 C7 C 0 1 Y N N 41.541 22.169 23.724 -1.312 0.005 -2.540 C7 NU1 12 NU1 C6 C6 C 0 1 Y N N 40.208 22.068 23.273 0.054 0.013 -2.783 C6 NU1 13 NU1 HO5 HO5 H 0 1 N N N 37.824 22.027 22.152 2.572 -0.900 -2.043 HO5 NU1 14 NU1 H91 1H9 H 0 1 N N N 41.843 24.904 17.048 2.918 0.015 2.561 H91 NU1 15 NU1 H92 2H9 H 0 1 N N N 40.558 23.630 17.192 1.769 0.896 3.597 H92 NU1 16 NU1 H93 3H9 H 0 1 N N N 40.227 25.199 17.821 1.779 -0.883 3.592 H93 NU1 17 NU1 HN2 HN2 H 0 1 N N N 43.419 24.529 18.741 -0.684 -0.012 3.117 HN2 NU1 18 NU1 H8 H8 H 0 1 N N N 43.585 22.780 23.240 -2.860 -0.007 -1.069 H8 NU1 19 NU1 H7 H7 H 0 1 N N N 41.800 21.824 24.739 -2.003 0.004 -3.370 H7 NU1 20 NU1 H6 H6 H 0 1 N N N 39.441 21.635 23.937 0.415 0.019 -3.801 H6 NU1 21 # # 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 NU1 C5 O5 SING N N 1 NU1 C5 C4A SING Y N 2 NU1 C5 C6 DOUB Y N 3 NU1 O5 HO5 SING N N 4 NU1 C4A N4 SING Y N 5 NU1 C4A C8A DOUB Y N 6 NU1 N4 C3 DOUB Y N 7 NU1 C3 C9 SING N N 8 NU1 C3 N2 SING Y N 9 NU1 C9 H91 SING N N 10 NU1 C9 H92 SING N N 11 NU1 C9 H93 SING N N 12 NU1 N2 C1 SING Y N 13 NU1 N2 HN2 SING N N 14 NU1 C1 O1 DOUB N N 15 NU1 C1 C8A SING Y N 16 NU1 C8A C8 SING Y N 17 NU1 C8 C7 DOUB Y N 18 NU1 C8 H8 SING N N 19 NU1 C7 C6 SING Y N 20 NU1 C7 H7 SING N N 21 NU1 C6 H6 SING N N 22 # # 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 NU1 SMILES ACDLabs 10.04 "O=C1c2c(N=C(N1)C)c(O)ccc2" NU1 SMILES_CANONICAL CACTVS 3.341 "CC1=Nc2c(O)cccc2C(=O)N1" NU1 SMILES CACTVS 3.341 "CC1=Nc2c(O)cccc2C(=O)N1" NU1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=Nc2c(cccc2O)C(=O)N1" NU1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=Nc2c(cccc2O)C(=O)N1" NU1 InChI InChI 1.03 "InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)" NU1 InChIKey InChI 1.03 YJDAOHJWLUNFLX-UHFFFAOYSA-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 NU1 "SYSTEMATIC NAME" ACDLabs 10.04 "8-hydroxy-2-methylquinazolin-4(3H)-one" NU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-hydroxy-2-methyl-3H-quinazolin-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 NU1 "Create component" 1999-07-08 RCSB NU1 "Modify descriptor" 2011-06-04 RCSB NU1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NU1 _pdbx_chem_comp_synonyms.name NU1025 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##