data_O4Y
#

_chem_comp.id                                   O4Y
_chem_comp.name                                 "(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H10 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-11
_chem_comp.pdbx_modified_date                   2019-09-13
_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                       218.209
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O4Y
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6P9G
_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
O4Y  C1   C1   C  0  1  N  N  N   2.141  20.600  12.100   2.685   0.165  -1.839  C1   O4Y   1  
O4Y  C2   C2   C  0  1  N  N  R   1.671  21.630  11.063   2.153   0.524  -0.450  C2   O4Y   2  
O4Y  C3   C3   C  0  1  N  N  N   0.298  21.284  10.453   2.989  -0.162   0.600  C3   O4Y   3  
O4Y  O1   O1   O  0  1  N  N  N  -0.720  21.588  11.161   4.304   0.091   0.682  O1   O4Y   4  
O4Y  O2   O2   O  0  1  N  N  N   0.310  20.755   9.322   2.474  -0.939   1.369  O2   O4Y   5  
O4Y  N1   N1   N  0  1  N  N  N   2.711  21.865  10.054   0.761   0.083  -0.332  N1   O4Y   6  
O4Y  C4   C4   C  0  1  N  N  N   3.626  20.878   9.787   0.458  -1.234  -0.474  C4   O4Y   7  
O4Y  N2   N2   N  0  1  N  N  N   4.599  20.962   8.960  -0.749  -1.702  -0.384  N2   O4Y   8  
O4Y  C5   C5   C  0  1  Y  N  N   4.765  22.173   8.299  -1.810  -0.893  -0.136  C5   O4Y   9  
O4Y  C6   C6   C  0  1  Y  N  N   5.839  22.305   7.409  -3.109  -1.395  -0.043  C6   O4Y  10  
O4Y  C7   C7   C  0  1  Y  N  N   6.065  23.493   6.773  -4.156  -0.536   0.206  C7   O4Y  11  
O4Y  C8   C8   C  0  1  Y  N  N   5.195  24.582   6.967  -3.937   0.825   0.365  C8   O4Y  12  
O4Y  C9   C9   C  0  1  Y  N  N   4.109  24.470   7.806  -2.663   1.345   0.277  C9   O4Y  13  
O4Y  C10  C10  C  0  1  Y  N  N   3.897  23.264   8.509  -1.590   0.493   0.027  C10  O4Y  14  
O4Y  C11  C11  C  0  1  N  N  N   2.788  23.114   9.448  -0.210   0.990  -0.077  C11  O4Y  15  
O4Y  O3   O3   O  0  1  N  N  N   1.949  23.975   9.700   0.048   2.172   0.054  O3   O4Y  16  
O4Y  H1   H1   H  0  1  N  N  N   1.347  20.440  12.845   2.633  -0.914  -1.981  H1   O4Y  17  
O4Y  H2   H2   H  0  1  N  N  N   2.367  19.649  11.596   2.081   0.661  -2.599  H2   O4Y  18  
O4Y  H3   H3   H  0  1  N  N  N   3.046  20.973  12.603   3.721   0.493  -1.927  H3   O4Y  19  
O4Y  H4   H4   H  0  1  N  N  N   1.534  22.575  11.609   2.206   1.603  -0.309  H4   O4Y  20  
O4Y  H5   H5   H  0  1  N  N  N  -1.513  21.349  10.696   4.798  -0.373   1.372  H5   O4Y  21  
O4Y  H6   H6   H  0  1  N  N  N   3.515  19.947  10.323   1.263  -1.926  -0.673  H6   O4Y  22  
O4Y  H7   H7   H  0  1  N  N  N   6.491  21.464   7.225  -3.292  -2.453  -0.165  H7   O4Y  23  
O4Y  H8   H8   H  0  1  N  N  N   6.917  23.597   6.117  -5.160  -0.927   0.278  H8   O4Y  24  
O4Y  H9   H9   H  0  1  N  N  N   5.381  25.514   6.453  -4.771   1.483   0.558  H9   O4Y  25  
O4Y  H10  H10  H  0  1  N  N  N   3.425  25.297   7.925  -2.499   2.405   0.401  H10  O4Y  26  
#   #
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
O4Y  C7   C8   DOUB  Y  N   1  
O4Y  C7   C6   SING  Y  N   2  
O4Y  C8   C9   SING  Y  N   3  
O4Y  C6   C5   DOUB  Y  N   4  
O4Y  C9   C10  DOUB  Y  N   5  
O4Y  C5   C10  SING  Y  N   6  
O4Y  C5   N2   SING  N  N   7  
O4Y  C10  C11  SING  N  N   8  
O4Y  N2   C4   DOUB  N  N   9  
O4Y  O2   C3   DOUB  N  N  10  
O4Y  C11  O3   DOUB  N  N  11  
O4Y  C11  N1   SING  N  N  12  
O4Y  C4   N1   SING  N  N  13  
O4Y  N1   C2   SING  N  N  14  
O4Y  C3   C2   SING  N  N  15  
O4Y  C3   O1   SING  N  N  16  
O4Y  C2   C1   SING  N  N  17  
O4Y  C1   H1   SING  N  N  18  
O4Y  C1   H2   SING  N  N  19  
O4Y  C1   H3   SING  N  N  20  
O4Y  C2   H4   SING  N  N  21  
O4Y  O1   H5   SING  N  N  22  
O4Y  C4   H6   SING  N  N  23  
O4Y  C6   H7   SING  N  N  24  
O4Y  C7   H8   SING  N  N  25  
O4Y  C8   H9   SING  N  N  26  
O4Y  C9   H10  SING  N  N  27  
#   #
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
O4Y  SMILES            ACDLabs               12.01  "CC(C(O)=O)N2C=Nc1c(cccc1)C2=O"  
O4Y  InChI             InChI                 1.03   "InChI=1S/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/t7-/m1/s1"  
O4Y  InChIKey          InChI                 1.03   AOIOGRLXASIYJK-SSDOTTSWSA-N  
O4Y  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](N1C=Nc2ccccc2C1=O)C(O)=O"  
O4Y  SMILES            CACTVS                3.385  "C[CH](N1C=Nc2ccccc2C1=O)C(O)=O"  
O4Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](C(=O)O)N1C=Nc2ccccc2C1=O"  
O4Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)O)N1C=Nc2ccccc2C1=O"  
#   #
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
O4Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid"  
O4Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R})-2-(4-oxidanylidenequinazolin-3-yl)propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O4Y  "Create component"  2019-06-11  RCSB  
O4Y  "Initial release"   2019-09-18  RCSB  
##
