data_UK5
#

_chem_comp.id                                   UK5
_chem_comp.name                                 1-oxidanylquinolin-4-one
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H7 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-26
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       161.157
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UK5
_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       7NOY
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
UK5  C2  C1  C  0  1  Y  N  N  28.906  -10.560  -13.435  -0.364   0.723   0.000  C2  UK5   1  
UK5  C3  C2  C  0  1  Y  N  N  29.247  -10.130  -12.150  -1.645   1.274  -0.000  C3  UK5   2  
UK5  C4  C3  C  0  1  Y  N  N  28.773  -10.814  -11.041  -2.737   0.451  -0.000  C4  UK5   3  
UK5  C5  C4  C  0  1  Y  N  N  27.983  -11.937  -11.194  -2.579  -0.929   0.001  C5  UK5   4  
UK5  C6  C5  C  0  1  N  N  N  29.362   -9.809  -14.616   0.839   1.573   0.000  C6  UK5   5  
UK5  O1  O1  O  0  1  N  N  N  30.082   -8.807  -14.501   0.752   2.789   0.001  O1  UK5   6  
UK5  C7  C6  C  0  1  N  N  N  28.938  -10.312  -15.928   2.100   0.931   0.001  C7  UK5   7  
UK5  C8  C7  C  0  1  N  N  N  28.166  -11.411  -16.035   2.173  -0.417   0.000  C8  UK5   8  
UK5  N   N1  N  0  1  N  N  N  27.778  -12.066  -14.907   1.072  -1.206   0.000  N   UK5   9  
UK5  O   O2  O  0  1  N  N  N  26.873  -13.104  -15.067   1.230  -2.613   0.000  O   UK5  10  
UK5  C1  C8  C  0  1  Y  N  N  28.097  -11.705  -13.586  -0.198  -0.673  -0.006  C1  UK5  11  
UK5  C   C9  C  0  1  Y  N  N  27.645  -12.393  -12.459  -1.323  -1.493   0.001  C   UK5  12  
UK5  H1  H1  H  0  1  N  N  N  29.880   -9.265  -12.021  -1.775   2.346   0.000  H1  UK5  13  
UK5  H2  H2  H  0  1  N  N  N  29.023  -10.466  -10.050  -3.729   0.877  -0.000  H2  UK5  14  
UK5  H3  H3  H  0  1  N  N  N  27.626  -12.464  -10.321  -3.451  -1.566   0.001  H3  UK5  15  
UK5  H4  H4  H  0  1  N  N  N  29.250   -9.793  -16.822   3.005   1.520   0.001  H4  UK5  16  
UK5  H5  H5  H  0  1  N  N  N  27.858  -11.769  -17.006   3.147  -0.884  -0.000  H5  UK5  17  
UK5  H6  H6  H  0  1  N  N  N  26.675  -13.486  -14.220   2.152  -2.905   0.001  H6  UK5  18  
UK5  H7  H7  H  0  1  N  N  N  27.035  -13.277  -12.572  -1.211  -2.568   0.011  H7  UK5  19  
#   #
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
UK5  C8  C7  DOUB  N  N   1  
UK5  C8  N   SING  N  N   2  
UK5  C7  C6  SING  N  N   3  
UK5  O   N   SING  N  N   4  
UK5  N   C1  SING  N  N   5  
UK5  C6  O1  DOUB  N  N   6  
UK5  C6  C2  SING  N  N   7  
UK5  C1  C2  DOUB  Y  N   8  
UK5  C1  C   SING  Y  N   9  
UK5  C2  C3  SING  Y  N  10  
UK5  C   C5  DOUB  Y  N  11  
UK5  C3  C4  DOUB  Y  N  12  
UK5  C5  C4  SING  Y  N  13  
UK5  C3  H1  SING  N  N  14  
UK5  C4  H2  SING  N  N  15  
UK5  C5  H3  SING  N  N  16  
UK5  C7  H4  SING  N  N  17  
UK5  C8  H5  SING  N  N  18  
UK5  O   H6  SING  N  N  19  
UK5  C   H7  SING  N  N  20  
#   #
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
UK5  InChI             InChI                 1.03   "InChI=1S/C9H7NO2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H"  
UK5  InChIKey          InChI                 1.03   AJTLULFWRGRNEZ-UHFFFAOYSA-N  
UK5  SMILES_CANONICAL  CACTVS                3.385  "ON1C=CC(=O)c2ccccc12"  
UK5  SMILES            CACTVS                3.385  "ON1C=CC(=O)c2ccccc12"  
UK5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)C=CN2O"  
UK5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)C=CN2O"  
#
_pdbx_chem_comp_identifier.comp_id          UK5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       1-oxidanylquinolin-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
UK5  "Create component"  2021-02-26  PDBE  
UK5  "Initial release"   2021-09-22  RCSB  
##
