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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)/f/h11H,10H2 
MAQ InChIKey         InChI                1.02b NLLZAHIPYDRNRQ-XGEAKUCACA                                                                 
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                                                                     
# 
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 
# 
