data_KU1
#

_chem_comp.id                                   KU1
_chem_comp.name                                 "N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H9 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-14
_chem_comp.pdbx_modified_date                   2019-04-19
_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                       247.207
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KU1
_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       6NMQ
_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
KU1  C1   C1   C  0  1  N  N  N  23.659  11.287  6.188   4.711  -0.488  -0.002  C1   KU1   1  
KU1  C2   C2   C  0  1  N  N  N  23.183  11.840  4.832   3.675   0.607  -0.001  C2   KU1   2  
KU1  O1   O1   O  0  1  N  N  N  22.785  11.185  7.050   6.017  -0.176   0.004  O1   KU1   3  
KU1  O2   O2   O  0  1  N  N  N  24.849  10.927  6.244   4.366  -1.646  -0.004  O2   KU1   4  
KU1  O3   O3   O  0  1  N  N  N  21.791  12.813  2.635   1.375   2.016   0.002  O3   KU1   5  
KU1  C10  C3   C  0  1  Y  N  N  17.548  13.112  4.524  -2.599   0.375  -0.001  C10  KU1   6  
KU1  C11  C4   C  0  1  N  N  N  18.864  12.512  4.688  -1.298   1.069   0.000  C11  KU1   7  
KU1  C3   C5   C  0  1  N  N  N  21.190  12.592  3.706   1.247   0.806  -0.000  C3   KU1   8  
KU1  C4   C6   C  0  1  N  N  N  19.825  13.015  3.705  -0.101   0.208  -0.001  C4   KU1   9  
KU1  C5   C7   C  0  1  Y  N  N  17.345  14.076  3.509  -2.582  -1.034   0.003  C5   KU1  10  
KU1  C6   C8   C  0  1  Y  N  N  16.111  14.676  3.307  -3.791  -1.724   0.002  C6   KU1  11  
KU1  C7   C9   C  0  1  Y  N  N  15.013  14.332  4.133  -4.977  -1.023  -0.002  C7   KU1  12  
KU1  C8   C10  C  0  1  Y  N  N  15.230  13.365  5.105  -4.983   0.365  -0.005  C8   KU1  13  
KU1  C9   C11  C  0  1  Y  N  N  16.456  12.747  5.314  -3.807   1.065   0.001  C9   KU1  14  
KU1  N1   N1   N  0  1  N  N  N  21.748  12.019  4.779   2.336   0.013  -0.002  N1   KU1  15  
KU1  N2   N2   N  0  1  N  N  N  19.522  13.945  2.787  -0.247  -1.098  -0.003  N2   KU1  16  
KU1  N3   N3   N  0  1  N  N  N  18.337  14.527  2.664  -1.379  -1.696   0.007  N3   KU1  17  
KU1  O4   O4   O  0  1  N  N  N  19.226  11.687  5.553  -1.217   2.285   0.001  O4   KU1  18  
KU1  H1   H1   H  0  1  N  N  N  23.480  11.137  4.040   3.799   1.223   0.891  H1   KU1  19  
KU1  H2   H2   H  0  1  N  N  N  23.666  12.813  4.659   3.799   1.226  -0.889  H2   KU1  20  
KU1  H3   H3   H  0  1  N  N  N  23.149  10.769  7.823   6.643  -0.913   0.007  H3   KU1  21  
KU1  H4   H4   H  0  1  N  N  N  15.987  15.405  2.520  -3.799  -2.804   0.004  H4   KU1  22  
KU1  H5   H5   H  0  1  N  N  N  14.048  14.802  4.012  -5.914  -1.560  -0.003  H5   KU1  23  
KU1  H6   H6   H  0  1  N  N  N  14.400  13.077  5.733  -5.923   0.897  -0.008  H6   KU1  24  
KU1  H7   H7   H  0  1  N  N  N  16.564  11.992  6.079  -3.817   2.145   0.002  H7   KU1  25  
KU1  H8   H8   H  0  1  N  N  N  21.176  11.716  5.541   2.234  -0.952  -0.003  H8   KU1  26  
KU1  H9   H9   H  0  1  N  N  N  18.172  15.252  1.996  -1.387  -2.666   0.005  H9   KU1  27  
#   #
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
KU1  O3   C3   DOUB  N  N   1  
KU1  N3   N2   SING  N  N   2  
KU1  N3   C5   SING  N  N   3  
KU1  N2   C4   DOUB  N  N   4  
KU1  C6   C5   DOUB  Y  N   5  
KU1  C6   C7   SING  Y  N   6  
KU1  C5   C10  SING  Y  N   7  
KU1  C4   C3   SING  N  N   8  
KU1  C4   C11  SING  N  N   9  
KU1  C3   N1   SING  N  N  10  
KU1  C7   C8   DOUB  Y  N  11  
KU1  C10  C11  SING  N  N  12  
KU1  C10  C9   DOUB  Y  N  13  
KU1  C11  O4   DOUB  N  N  14  
KU1  N1   C2   SING  N  N  15  
KU1  C2   C1   SING  N  N  16  
KU1  C8   C9   SING  Y  N  17  
KU1  C1   O2   DOUB  N  N  18  
KU1  C1   O1   SING  N  N  19  
KU1  C2   H1   SING  N  N  20  
KU1  C2   H2   SING  N  N  21  
KU1  O1   H3   SING  N  N  22  
KU1  C6   H4   SING  N  N  23  
KU1  C7   H5   SING  N  N  24  
KU1  C8   H6   SING  N  N  25  
KU1  C9   H7   SING  N  N  26  
KU1  N1   H8   SING  N  N  27  
KU1  N3   H9   SING  N  N  28  
#   #
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
KU1  SMILES            ACDLabs               12.01  "C(=O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O"  
KU1  InChI             InChI                 1.03   "InChI=1S/C11H9N3O4/c15-8(16)5-12-11(18)9-10(17)6-3-1-2-4-7(6)13-14-9/h1-4H,5H2,(H,12,18)(H,13,17)(H,15,16)"  
KU1  InChIKey          InChI                 1.03   WSQQFPKJCSYPLX-UHFFFAOYSA-N  
KU1  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CNC(=O)C1=NNc2ccccc2C1=O"  
KU1  SMILES            CACTVS                3.385  "OC(=O)CNC(=O)C1=NNc2ccccc2C1=O"  
KU1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)C(=NN2)C(=O)NCC(=O)O"  
KU1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)C(=NN2)C(=O)NCC(=O)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
KU1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine"  
KU1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[(4-oxidanylidene-1~{H}-cinnolin-3-yl)carbonylamino]ethanoic 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
KU1  "Create component"  2019-01-14  RCSB  
KU1  "Initial release"   2019-04-24  RCSB  
##
