data_MAQ # _chem_comp.id MAQ _chem_comp.name "2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 175.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MAQ _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 1S38 _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 MAQ C1 C1 C 0 1 Y N N 17.111 16.767 18.777 0.079 -0.000 2.805 C1 MAQ 1 MAQ C2 C2 C 0 1 Y N N 16.068 16.478 19.718 0.968 -0.000 1.750 C2 MAQ 2 MAQ C9 C9 C 0 1 N N N 14.691 15.909 19.296 2.452 -0.000 2.011 C9 MAQ 3 MAQ C3 C3 C 0 1 Y N N 16.309 16.731 21.129 0.490 0.004 0.448 C3 MAQ 4 MAQ N3 N3 N 0 1 Y N N 15.337 16.474 22.092 1.341 0.000 -0.641 N3 MAQ 5 MAQ C8 C8 C 0 1 Y N N 15.514 16.690 23.380 0.839 -0.000 -1.904 C8 MAQ 6 MAQ N2 N2 N 0 1 N N N 14.531 16.417 24.214 1.714 -0.000 -2.954 N2 MAQ 7 MAQ N1 N1 N 0 1 Y N N 16.674 17.186 23.860 -0.451 -0.000 -2.162 N1 MAQ 8 MAQ C7 C7 C 0 1 Y N N 17.720 17.489 23.073 -1.366 -0.000 -1.182 C7 MAQ 9 MAQ O1 O1 O 0 1 N N N 18.783 17.941 23.493 -2.558 0.000 -1.440 O1 MAQ 10 MAQ C4 C4 C 0 1 Y N N 17.590 17.263 21.548 -0.896 -0.000 0.216 C4 MAQ 11 MAQ C5 C5 C 0 1 Y N N 18.615 17.543 20.589 -1.782 -0.000 1.290 C5 MAQ 12 MAQ C6 C6 C 0 1 Y N N 18.379 17.295 19.196 -1.288 -0.000 2.577 C6 MAQ 13 MAQ H1 H1 H 0 1 N N N 16.934 16.579 17.705 0.452 -0.000 3.819 H1 MAQ 14 MAQ H91 1H9 H 0 1 N N N 14.879 14.980 18.709 2.810 -1.028 2.074 H91 MAQ 15 MAQ H92 2H9 H 0 1 N N N 13.880 15.684 20.028 2.964 0.512 1.197 H92 MAQ 16 MAQ H93 3H9 H 0 1 N N N 14.267 16.595 18.527 2.656 0.513 2.950 H93 MAQ 17 MAQ H3 H3 H 0 1 N N N 15.056 15.499 21.985 2.301 0.000 -0.504 H3 MAQ 18 MAQ H21 1H2 H 0 1 N N N 14.246 15.447 24.080 1.379 -0.000 -3.864 H21 MAQ 19 MAQ H22 2H2 H 0 1 N N N 14.668 16.584 25.211 2.669 -0.000 -2.789 H22 MAQ 20 MAQ H5 H5 H 0 1 N N N 19.585 17.949 20.923 -2.848 -0.000 1.116 H5 MAQ 21 MAQ H6 H6 H 0 1 N N N 19.166 17.509 18.453 -1.971 -0.000 3.413 H6 MAQ 22 # 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 MAQ C1 C2 DOUB Y N 1 MAQ C1 C6 SING Y N 2 MAQ C1 H1 SING N N 3 MAQ C2 C9 SING N N 4 MAQ C2 C3 SING Y N 5 MAQ C9 H91 SING N N 6 MAQ C9 H92 SING N N 7 MAQ C9 H93 SING N N 8 MAQ C3 N3 SING Y N 9 MAQ C3 C4 DOUB Y N 10 MAQ N3 C8 SING Y N 11 MAQ N3 H3 SING N N 12 MAQ C8 N2 SING N N 13 MAQ C8 N1 DOUB Y N 14 MAQ N2 H21 SING N N 15 MAQ N2 H22 SING N N 16 MAQ N1 C7 SING Y N 17 MAQ C7 O1 DOUB N N 18 MAQ C7 C4 SING Y N 19 MAQ C4 C5 SING Y N 20 MAQ C5 C6 DOUB Y N 21 MAQ C5 H5 SING N N 22 MAQ C6 H6 SING N N 23 # 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 MAQ SMILES ACDLabs 10.04 "O=C2N=C(Nc1c2cccc1C)N" MAQ SMILES_CANONICAL CACTVS 3.341 "Cc1cccc2C(=O)N=C(N)Nc12" MAQ SMILES CACTVS 3.341 "Cc1cccc2C(=O)N=C(N)Nc12" MAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1NC(=NC2=O)N" MAQ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1NC(=NC2=O)N" MAQ InChI InChI 1.03 "InChI=1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)" MAQ InChIKey InChI 1.03 NLLZAHIPYDRNRQ-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 MAQ "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-8-methylquinazolin-4(1H)-one" MAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-8-methyl-1H-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 MAQ "Create component" 2004-01-15 RCSB MAQ "Modify descriptor" 2011-06-04 RCSB #