data_DQU
#

_chem_comp.id                                   DQU
_chem_comp.name                                 "2,6-DIAMINO-3H-QUINAZOLIN-4-ONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H8 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2,6-DIAMINOQUINAZOLIN-4(3H)-ONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-08-07
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       176.175
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DQU
_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       1Q4W
_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
DQU  C6    C6    C  0  1  Y  N  N  18.641  17.394  19.090   2.550   0.056   0.004  C6    DQU   1  
DQU  N4    N4    N  0  1  N  N  N  19.686  17.640  18.054   3.879  -0.379   0.007  N4    DQU   2  
DQU  C1    C1    C  0  1  Y  N  N  17.355  16.910  18.703   2.269   1.426  -0.009  C1    DQU   3  
DQU  C2    C2    C  0  1  Y  N  N  16.353  16.671  19.671   0.984   1.878  -0.012  C2    DQU   4  
DQU  C3    C3    C  0  1  Y  N  N  16.613  16.909  21.060  -0.077   0.962  -0.003  C3    DQU   5  
DQU  N3    N3    N  0  1  Y  N  N  15.606  16.668  21.997  -1.357   1.364  -0.006  N3    DQU   6  
DQU  C8    C8    C  0  1  Y  N  N  15.818  16.880  23.276  -2.335   0.479   0.003  C8    DQU   7  
DQU  N2    N2    N  0  1  N  N  N  14.844  16.652  24.246  -3.642   0.934  -0.001  N2    DQU   8  
DQU  N1    N1    N  0  1  Y  N  N  17.083  17.369  23.775  -2.117  -0.833   0.015  N1    DQU   9  
DQU  C7    C7    C  0  1  Y  N  N  18.178  17.644  22.874  -0.890  -1.329   0.018  C7    DQU  10  
DQU  O1    O1    O  0  1  N  N  N  19.245  18.062  23.340  -0.684  -2.666   0.031  O1    DQU  11  
DQU  C4    C4    C  0  1  Y  N  N  17.917  17.402  21.448   0.200  -0.427   0.009  C4    DQU  12  
DQU  C5    C5    C  0  1  Y  N  N  18.919  17.636  20.454   1.527  -0.870   0.007  C5    DQU  13  
DQU  HN41  1HN4  H  0  0  N  N  N  19.302  18.271  17.351   4.601   0.269   0.001  HN41  DQU  14  
DQU  HN42  2HN4  H  0  0  N  N  N  20.605  17.986  18.331   4.079  -1.328   0.020  HN42  DQU  15  
DQU  H1    H1    H  0  1  N  N  N  17.132  16.718  17.640   3.083   2.136  -0.015  H1    DQU  16  
DQU  H2    H2    H  0  1  N  N  N  15.368  16.299  19.342   0.784   2.939  -0.021  H2    DQU  17  
DQU  HN21  1HN2  H  0  0  N  N  N  14.527  15.688  24.143  -3.823   1.887  -0.010  HN21  DQU  18  
DQU  HN22  2HN2  H  0  0  N  N  N  15.009  16.817  25.239  -4.376   0.301   0.006  HN22  DQU  19  
DQU  HO1   HO1   H  0  1  N  N  N  19.965  18.243  22.747  -0.642  -2.951  -0.892  HO1   DQU  20  
DQU  H5    H5    H  0  1  N  N  N  19.917  18.007  20.742   1.749  -1.927   0.011  H5    DQU  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
DQU  C6  N4    SING  N  N   1  
DQU  C6  C1    SING  Y  N   2  
DQU  C6  C5    DOUB  Y  N   3  
DQU  N4  HN41  SING  N  N   4  
DQU  N4  HN42  SING  N  N   5  
DQU  C1  C2    DOUB  Y  N   6  
DQU  C1  H1    SING  N  N   7  
DQU  C2  C3    SING  Y  N   8  
DQU  C2  H2    SING  N  N   9  
DQU  C3  N3    SING  Y  N  10  
DQU  C3  C4    DOUB  Y  N  11  
DQU  N3  C8    DOUB  Y  N  12  
DQU  C8  N2    SING  N  N  13  
DQU  C8  N1    SING  Y  N  14  
DQU  N2  HN21  SING  N  N  15  
DQU  N2  HN22  SING  N  N  16  
DQU  N1  C7    DOUB  Y  N  17  
DQU  C7  O1    SING  N  N  18  
DQU  C7  C4    SING  Y  N  19  
DQU  O1  HO1   SING  N  N  20  
DQU  C4  C5    SING  Y  N  21  
DQU  C5  H5    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
DQU  SMILES            ACDLabs               10.04  "n2c1c(cc(cc1)N)c(O)nc2N"  
DQU  SMILES_CANONICAL  CACTVS                3.341  "Nc1ccc2nc(N)nc(O)c2c1"  
DQU  SMILES            CACTVS                3.341  "Nc1ccc2nc(N)nc(O)c2c1"  
DQU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc1N)c(nc(n2)N)O"  
DQU  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc2c(cc1N)c(nc(n2)N)O"  
DQU  InChI             InChI                 1.03   "InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)"  
DQU  InChIKey          InChI                 1.03   YCRCNZBZUQLULA-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
DQU  "SYSTEMATIC NAME"  ACDLabs               10.04  "2,6-diaminoquinazolin-4-ol"  
DQU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2,6-diaminoquinazolin-4-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DQU  "Create component"   2003-08-07  RCSB  
DQU  "Modify descriptor"  2011-06-04  RCSB  
DQU  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DQU
_pdbx_chem_comp_synonyms.name        "2,6-DIAMINOQUINAZOLIN-4(3H)-ONE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
