data_JBR
#

_chem_comp.id                                   JBR
_chem_comp.name                                 "4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H16 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-12
_chem_comp.pdbx_modified_date                   2022-01-14
_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                       388.370
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JBR
_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       7ERE
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
JBR  C02  C1   C  0  1  Y  N  N  -10.126  -28.669  30.119  -1.855   0.913   0.404  C02  JBR   1  
JBR  C03  C2   C  0  1  Y  N  N  -10.198  -27.638  29.199  -1.219  -0.178   0.918  C03  JBR   2  
JBR  C04  C3   C  0  1  Y  N  N   -9.539  -27.793  27.955  -1.699  -1.469   0.637  C04  JBR   3  
JBR  C05  C4   C  0  1  Y  N  N   -9.577  -26.781  26.983  -1.060  -2.607   1.156  C05  JBR   4  
JBR  C06  C5   C  0  1  Y  N  N   -8.917  -26.961  25.775  -1.547  -3.845   0.868  C06  JBR   5  
JBR  C07  C6   C  0  1  Y  N  N   -8.210  -28.126  25.537  -2.673  -4.004   0.062  C07  JBR   6  
JBR  C08  C7   C  0  1  Y  N  N   -8.178  -29.144  26.471  -3.319  -2.926  -0.459  C08  JBR   7  
JBR  C09  C8   C  0  1  Y  N  N   -8.841  -28.957  27.695  -2.846  -1.630  -0.183  C09  JBR   8  
JBR  C10  C9   C  0  1  Y  N  N   -8.768  -29.984  28.642  -3.490  -0.499  -0.704  C10  JBR   9  
JBR  C11  C10  C  0  1  Y  N  N   -9.416  -29.839  29.850  -3.000   0.763  -0.408  C11  JBR  10  
JBR  C12  C11  C  0  1  N  N  N   -9.332  -30.969  30.882  -3.673   1.957  -0.952  C12  JBR  11  
JBR  C15  C12  C  0  1  N  N  N  -11.022  -26.386  29.564  -0.001  -0.000   1.787  C15  JBR  12  
JBR  C16  C13  C  0  1  Y  N  N  -12.110  -26.094  28.504   1.216   0.178   0.916  C16  JBR  13  
JBR  C17  C14  C  0  1  Y  N  N  -13.093  -27.052  28.152   1.698   1.468   0.639  C17  JBR  14  
JBR  C18  C15  C  0  1  Y  N  N  -13.146  -28.308  28.779   1.062   2.607   1.163  C18  JBR  15  
JBR  C19  C16  C  0  1  Y  N  N  -14.122  -29.221  28.422   1.552   3.845   0.878  C19  JBR  16  
JBR  C20  C17  C  0  1  Y  N  N  -15.062  -28.924  27.445   2.677   4.004   0.071  C20  JBR  17  
JBR  C21  C18  C  0  1  Y  N  N  -15.021  -27.690  26.825   3.320   2.926  -0.455  C21  JBR  18  
JBR  C22  C19  C  0  1  Y  N  N  -14.033  -26.755  27.182   2.844   1.630  -0.182  C22  JBR  19  
JBR  C23  C20  C  0  1  Y  N  N  -14.020  -25.509  26.536   3.485   0.499  -0.709  C23  JBR  20  
JBR  C24  C21  C  0  1  Y  N  N  -13.060  -24.572  26.865   2.990  -0.762  -0.420  C24  JBR  21  
JBR  C25  C22  C  0  1  N  N  N  -13.065  -23.225  26.147   3.659  -1.956  -0.971  C25  JBR  22  
JBR  C28  C23  C  0  1  Y  N  N  -12.111  -24.863  27.840   1.852  -0.913   0.402  C28  JBR  23  
JBR  O01  O1   O  0  1  N  N  N  -10.774  -28.527  31.354  -1.386   2.156   0.681  O01  JBR  24  
JBR  O13  O2   O  0  1  N  N  N   -8.809  -32.056  30.549  -3.247   3.065  -0.695  O13  JBR  25  
JBR  O14  O3   O  0  1  N  N  N   -9.772  -30.828  32.072  -4.761   1.819  -1.736  O14  JBR  26  
JBR  O26  O4   O  0  1  N  N  N  -13.314  -23.181  24.910   3.228  -3.064  -0.720  O26  JBR  27  
JBR  O27  O5   O  0  1  N  N  N  -12.822  -22.166  26.782   4.748  -1.817  -1.752  O27  JBR  28  
JBR  O29  O6   O  0  1  N  N  N  -11.156  -23.894  28.150   1.380  -2.156   0.675  O29  JBR  29  
JBR  H1   H1   H  0  1  N  N  N  -10.118  -25.866  27.174  -0.185  -2.501   1.781  H1   JBR  30  
JBR  H2   H2   H  0  1  N  N  N   -8.956  -26.190  25.020  -1.053  -4.718   1.269  H2   JBR  31  
JBR  H3   H3   H  0  1  N  N  N   -7.674  -28.242  24.606  -3.039  -4.998  -0.151  H3   JBR  32  
JBR  H4   H4   H  0  1  N  N  N   -7.654  -30.065  26.264  -4.191  -3.064  -1.081  H4   JBR  33  
JBR  H5   H5   H  0  1  N  N  N   -8.209  -30.883  28.428  -4.364  -0.610  -1.329  H5   JBR  34  
JBR  H6   H6   H  0  1  N  N  N  -10.346  -25.520  29.630  -0.129   0.880   2.417  H6   JBR  35  
JBR  H7   H7   H  0  1  N  N  N  -11.507  -26.549  30.538   0.128  -0.881   2.416  H7   JBR  36  
JBR  H8   H8   H  0  1  N  N  N  -12.424  -28.561  29.541   0.189   2.500   1.789  H8   JBR  37  
JBR  H9   H9   H  0  1  N  N  N  -14.153  -30.183  28.913   1.060   4.717   1.283  H9   JBR  38  
JBR  H10  H10  H  0  1  N  N  N  -15.816  -29.648  27.173   3.044   4.997  -0.140  H10  JBR  39  
JBR  H11  H11  H  0  1  N  N  N  -15.748  -27.443  26.066   4.191   3.064  -1.078  H11  JBR  40  
JBR  H12  H12  H  0  1  N  N  N  -14.760  -25.283  25.782   4.355   0.611  -1.338  H12  JBR  41  
JBR  H13  H13  H  0  1  N  N  N  -10.637  -29.309  31.876  -0.808   2.519  -0.004  H13  JBR  42  
JBR  H14  H14  H  0  1  N  N  N   -9.625  -31.629  32.561  -5.168   2.630  -2.069  H14  JBR  43  
JBR  H15  H15  H  0  1  N  N  N  -12.864  -21.424  26.190   5.152  -2.628  -2.090  H15  JBR  44  
JBR  H16  H16  H  0  1  N  N  N  -10.577  -24.225  28.827   1.764  -2.557   1.467  H16  JBR  45  
#   #
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
JBR  O26  C25  DOUB  N  N   1  
JBR  C07  C06  DOUB  Y  N   2  
JBR  C07  C08  SING  Y  N   3  
JBR  C06  C05  SING  Y  N   4  
JBR  C25  O27  SING  N  N   5  
JBR  C25  C24  SING  N  N   6  
JBR  C08  C09  DOUB  Y  N   7  
JBR  C23  C24  DOUB  Y  N   8  
JBR  C23  C22  SING  Y  N   9  
JBR  C21  C22  DOUB  Y  N  10  
JBR  C21  C20  SING  Y  N  11  
JBR  C24  C28  SING  Y  N  12  
JBR  C05  C04  DOUB  Y  N  13  
JBR  C22  C17  SING  Y  N  14  
JBR  C20  C19  DOUB  Y  N  15  
JBR  C09  C04  SING  Y  N  16  
JBR  C09  C10  SING  Y  N  17  
JBR  C28  O29  SING  N  N  18  
JBR  C28  C16  DOUB  Y  N  19  
JBR  C04  C03  SING  Y  N  20  
JBR  C17  C16  SING  Y  N  21  
JBR  C17  C18  DOUB  Y  N  22  
JBR  C19  C18  SING  Y  N  23  
JBR  C16  C15  SING  N  N  24  
JBR  C10  C11  DOUB  Y  N  25  
JBR  C03  C15  SING  N  N  26  
JBR  C03  C02  DOUB  Y  N  27  
JBR  C11  C02  SING  Y  N  28  
JBR  C11  C12  SING  N  N  29  
JBR  C02  O01  SING  N  N  30  
JBR  O13  C12  DOUB  N  N  31  
JBR  C12  O14  SING  N  N  32  
JBR  C05  H1   SING  N  N  33  
JBR  C06  H2   SING  N  N  34  
JBR  C07  H3   SING  N  N  35  
JBR  C08  H4   SING  N  N  36  
JBR  C10  H5   SING  N  N  37  
JBR  C15  H6   SING  N  N  38  
JBR  C15  H7   SING  N  N  39  
JBR  C18  H8   SING  N  N  40  
JBR  C19  H9   SING  N  N  41  
JBR  C20  H10  SING  N  N  42  
JBR  C21  H11  SING  N  N  43  
JBR  C23  H12  SING  N  N  44  
JBR  O01  H13  SING  N  N  45  
JBR  O14  H14  SING  N  N  46  
JBR  O27  H15  SING  N  N  47  
JBR  O29  H16  SING  N  N  48  
#   #
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
JBR  InChI             InChI                 1.03   "InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)"  
JBR  InChIKey          InChI                 1.03   WLJNZVDCPSBLRP-UHFFFAOYSA-N  
JBR  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O"  
JBR  SMILES            CACTVS                3.385  "OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O"  
JBR  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O"  
JBR  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JBR
_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-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic 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
JBR  "Create component"  2021-05-12  PDBJ  
JBR  "Initial release"   2022-01-19  RCSB  
##
