data_UKH
#

_chem_comp.id                                   UKH
_chem_comp.name                                 "p-nitrophenylboronic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H6 B N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(4-nitrophenyl)boronic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-26
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       166.927
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UKH
_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       7NP0
_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
UKH  B02  B1  B   0  1  N  N  N  -35.294  -4.447  -52.608   2.913  -0.000  -0.001  B02  UKH   1  
UKH  C03  C1  C   0  1  Y  N  N  -34.427  -5.002  -51.420   1.343  -0.000  -0.001  C03  UKH   2  
UKH  C04  C2  C   0  1  Y  N  N  -33.240  -4.385  -51.043   0.643   1.206  -0.001  C04  UKH   3  
UKH  C05  C3  C   0  1  Y  N  N  -32.504  -4.911  -49.989  -0.737   1.200  -0.001  C05  UKH   4  
UKH  C06  C4  C   0  1  Y  N  N  -32.959  -6.046  -49.323  -1.426  -0.000  -0.000  C06  UKH   5  
UKH  C10  C5  C   0  1  Y  N  N  -34.141  -6.658  -49.702  -0.737  -1.200  -0.000  C10  UKH   6  
UKH  C11  C6  C   0  1  Y  N  N  -34.880  -6.130  -50.752   0.643  -1.206  -0.007  C11  UKH   7  
UKH  N07  N1  N   1  1  N  N  N  -32.185  -6.604  -48.235  -2.906   0.000   0.001  N07  UKH   8  
UKH  O01  O1  O   0  1  N  N  N  -35.017  -3.256  -53.161   3.623   1.230  -0.001  O01  UKH   9  
UKH  O08  O2  O   0  1  N  N  N  -32.558  -7.832  -47.669  -3.515  -1.055   0.001  O08  UKH  10  
UKH  O09  O3  O  -1  1  N  N  N  -31.218  -6.042  -47.854  -3.515   1.055   0.001  O09  UKH  11  
UKH  O12  O4  O   0  1  N  N  N  -36.284  -5.212  -53.095   3.623  -1.230   0.005  O12  UKH  12  
UKH  H1   H1  H   0  1  N  N  N  -32.893  -3.505  -51.565   1.180   2.143  -0.000  H1   UKH  13  
UKH  H2   H2  H   0  1  N  N  N  -31.580  -4.440  -49.686  -1.280   2.133  -0.000  H2   UKH  14  
UKH  H3   H3  H   0  1  N  N  N  -34.486  -7.541  -49.184  -1.280  -2.133  -0.000  H3   UKH  15  
UKH  H4   H4  H   0  1  N  N  N  -35.807  -6.597  -51.049   1.180  -2.143  -0.011  H4   UKH  16  
UKH  H5   H5  H   0  1  N  N  N  -36.343  -6.014  -52.590   4.584  -1.129   0.004  H5   UKH  17  
UKH  H6   H6  H   0  1  N  N  N  -34.294  -2.851  -52.697   4.584   1.129  -0.001  H6   UKH  18  
#   #
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
UKH  O01  B02  SING  N  N   1  
UKH  O12  B02  SING  N  N   2  
UKH  B02  C03  SING  N  N   3  
UKH  C03  C04  DOUB  Y  N   4  
UKH  C03  C11  SING  Y  N   5  
UKH  C04  C05  SING  Y  N   6  
UKH  C11  C10  DOUB  Y  N   7  
UKH  C05  C06  DOUB  Y  N   8  
UKH  C10  C06  SING  Y  N   9  
UKH  C06  N07  SING  N  N  10  
UKH  N07  O09  SING  N  N  11  
UKH  N07  O08  DOUB  N  N  12  
UKH  C04  H1   SING  N  N  13  
UKH  C05  H2   SING  N  N  14  
UKH  C10  H3   SING  N  N  15  
UKH  C11  H4   SING  N  N  16  
UKH  O12  H5   SING  N  N  17  
UKH  O01  H6   SING  N  N  18  
#   #
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
UKH  InChI             InChI                 1.03   "InChI=1S/C6H6BNO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,9-10H"  
UKH  InChIKey          InChI                 1.03   NSFJAFZHYOAMHL-UHFFFAOYSA-N  
UKH  SMILES_CANONICAL  CACTVS                3.385  "OB(O)c1ccc(cc1)[N+]([O-])=O"  
UKH  SMILES            CACTVS                3.385  "OB(O)c1ccc(cc1)[N+]([O-])=O"  
UKH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B(c1ccc(cc1)[N+](=O)[O-])(O)O"  
UKH  SMILES            "OpenEye OEToolkits"  2.0.7  "B(c1ccc(cc1)[N+](=O)[O-])(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          UKH
_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       "(4-nitrophenyl)boronic acid"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  UKH  "(4-nitrophenyl)boronic acid"  PDB      ?  
2  UKH  2773552                        PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UKH  "Create component"  2021-02-26  PDBE  
UKH  "Initial release"   2021-06-30  RCSB  
##
