data_UJH
#

_chem_comp.id                                   UJH
_chem_comp.name                                 1-methoxy-4-oxoquinoline
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H9 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        1-methoxyquinolin-4-one
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-23
_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                       175.184
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UJH
_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       7NMK
_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
UJH  C1  C1   C  0  1  Y  N  N  29.237  -10.106  -12.010  -1.990   2.142  -0.084  C1  UJH   1  
UJH  C2  C2   C  0  1  Y  N  N  28.257  -10.870  -12.602  -0.715   2.667   0.079  C2  UJH   2  
UJH  O1  O1   O  0  1  N  N  N  31.861   -7.953  -14.566  -2.353  -2.040  -0.200  O1  UJH   3  
UJH  C3  C3   C  0  1  Y  N  N  28.065  -10.822  -13.973   0.377   1.837   0.198  C3  UJH   4  
UJH  C4  C4   C  0  1  Y  N  N  28.874  -10.005  -14.761   0.203   0.457   0.154  C4  UJH   5  
UJH  C5  C5   C  0  1  N  N  N  27.733  -11.562  -17.431   3.263   0.384  -0.796  C5  UJH   6  
UJH  C6  C6   C  0  1  N  N  N  29.531   -9.159  -16.972   1.117  -1.745   0.217  C6  UJH   7  
UJH  C7  C7   C  0  1  N  N  N  30.550   -8.446  -16.450  -0.090  -2.329   0.060  C7  UJH   8  
UJH  C8  C8   C  0  1  N  N  N  30.825   -8.462  -15.014  -1.253  -1.532  -0.057  C8  UJH   9  
UJH  C9  C9   C  0  1  Y  N  N  29.903   -9.249  -14.170  -1.090  -0.068  -0.012  C9  UJH  10  
UJH  N   N1   N  0  1  N  N  N  28.746   -9.921  -16.155   1.275  -0.400   0.264  N   UJH  11  
UJH  O   O2   O  0  1  N  N  N  27.549  -10.341  -16.691   2.574   0.137   0.431  O   UJH  12  
UJH  C   C10  C  0  1  Y  N  N  30.066   -9.304  -12.781  -2.184   0.790  -0.125  C   UJH  13  
UJH  H1  H1   H  0  1  N  N  N  29.362  -10.131  -10.937  -2.836   2.808  -0.175  H1  UJH  14  
UJH  H2  H2   H  0  1  N  N  N  27.635  -11.510  -11.994  -0.579   3.738   0.114  H2  UJH  15  
UJH  H3  H3   H  0  1  N  N  N  27.289  -11.417  -14.431   1.365   2.256   0.325  H3  UJH  16  
UJH  H4  H4   H  0  1  N  N  N  26.770  -11.885  -17.853   4.250   0.795  -0.583  H4  UJH  17  
UJH  H5  H5   H  0  1  N  N  N  28.451  -11.392  -18.247   3.369  -0.549  -1.348  H5  UJH  18  
UJH  H6  H6   H  0  1  N  N  N  28.119  -12.343  -16.759   2.695   1.097  -1.394  H6  UJH  19  
UJH  H7  H7   H  0  1  N  N  N  29.336   -9.127  -18.034   1.990  -2.374   0.305  H7  UJH  20  
UJH  H8  H8   H  0  1  N  N  N  31.173   -7.853  -17.103  -0.168  -3.405   0.028  H8  UJH  21  
UJH  H9  H9   H  0  1  N  N  N  30.841   -8.719  -12.307  -3.178   0.388  -0.253  H9  UJH  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
UJH  C5  O   SING  N  N   1  
UJH  C6  C7  DOUB  N  N   2  
UJH  C6  N   SING  N  N   3  
UJH  O   N   SING  N  N   4  
UJH  C7  C8  SING  N  N   5  
UJH  N   C4  SING  N  N   6  
UJH  C8  O1  DOUB  N  N   7  
UJH  C8  C9  SING  N  N   8  
UJH  C4  C9  DOUB  Y  N   9  
UJH  C4  C3  SING  Y  N  10  
UJH  C9  C   SING  Y  N  11  
UJH  C3  C2  DOUB  Y  N  12  
UJH  C   C1  DOUB  Y  N  13  
UJH  C2  C1  SING  Y  N  14  
UJH  C1  H1  SING  N  N  15  
UJH  C2  H2  SING  N  N  16  
UJH  C3  H3  SING  N  N  17  
UJH  C5  H4  SING  N  N  18  
UJH  C5  H5  SING  N  N  19  
UJH  C5  H6  SING  N  N  20  
UJH  C6  H7  SING  N  N  21  
UJH  C7  H8  SING  N  N  22  
UJH  C   H9  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
UJH  InChI             InChI                 1.03   "InChI=1S/C10H9NO2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3"  
UJH  InChIKey          InChI                 1.03   QKCKRWUYZIGMET-UHFFFAOYSA-N  
UJH  SMILES_CANONICAL  CACTVS                3.385  "CON1C=CC(=O)c2ccccc12"  
UJH  SMILES            CACTVS                3.385  "CON1C=CC(=O)c2ccccc12"  
UJH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CON1C=CC(=O)c2c1cccc2"  
UJH  SMILES            "OpenEye OEToolkits"  2.0.7  "CON1C=CC(=O)c2c1cccc2"  
#
_pdbx_chem_comp_identifier.comp_id          UJH
_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-methoxyquinolin-4-one
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UJH
_pdbx_chem_comp_synonyms.name        1-methoxyquinolin-4-one
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UJH  "Create component"  2021-02-23  PDBE  
UJH  "Initial release"   2021-09-22  RCSB  
##
