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        ?
##
