data_59P
# 
_chem_comp.id                                    59P 
_chem_comp.name                                  
;3,3'-{[1,1'-biphenyl]-4,4'-diylbis[(E)-diazene-2,1-diyl]}bis(4-aminonaphthalene-1-sulfonic acid)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H24 N6 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2026-05-19 
_chem_comp.pdbx_modified_date                    2026-07-10 
_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                        652.700 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     59P 
_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        2LBU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
59P "O1'"  OAA  O 0 1 N N N N N N -12.786 -0.040  -18.371 -10.067 2.535  1.354  "O1'"  59P 1  
59P C12    CAB  C 0 1 Y N N N N N 8.527   -8.684  -16.171 11.861  1.615  0.009  C12    59P 2  
59P "O2'"  OAC  O 0 1 N N N N N N -11.404 1.905   -18.876 -10.899 2.033  -0.794 "O2'"  59P 3  
59P "S1'"  SAD  S 0 1 N N N N N N -11.380 0.433   -18.595 -9.682  2.190  -0.077 "S1'"  59P 4  
59P "O3'"  OAE  O 0 1 N N N N N N -10.825 -0.269  -19.798 -8.671  3.115  -0.455 "O3'"  59P 5  
59P "C12'" CAF  C 0 0 Y N N N N N -12.471 1.607   -14.538 -11.861 -1.615 -0.011 "C12'" 59P 6  
59P "C11'" CAG  C 0 0 Y N N N N N -12.034 1.205   -15.795 -11.115 -0.475 -0.030 "C11'" 59P 7  
59P "C10'" CAH  C 0 0 Y N N N N N -10.835 0.514   -15.928 -9.713  -0.559 -0.024 "C10'" 59P 8  
59P "C9'"  CAI  C 0 1 Y N N N N N -10.405 0.100   -17.183 -8.917  0.603  -0.043 "C9'"  59P 9  
59P "C8'"  CAJ  C 0 1 Y N N N N N -9.204  -0.589  -17.307 -7.565  0.506  -0.036 "C8'"  59P 10 
59P "C13'" CAK  C 0 0 Y N N N N N -11.701 1.324   -13.414 -11.254 -2.868 0.016  "C13'" 59P 11 
59P "C14'" CAL  C 0 0 Y N N N N N -10.503 0.633   -13.549 -9.897  -2.988 0.023  "C14'" 59P 12 
59P "C15'" CAM  C 0 0 Y N N N N N -10.070 0.226   -14.805 -9.097  -1.834 0.003  "C15'" 59P 13 
59P "C16'" CAN  C 0 0 Y N N N N N -8.871  -0.466  -14.929 -7.688  -1.924 0.010  "C16'" 59P 14 
59P "C7'"  CAO  C 0 1 Y N N N N N -8.428  -0.866  -16.187 -6.930  -0.751 -0.009 "C7'"  59P 15 
59P "N2'"  NAP  N 0 1 N N N N N N -7.223  -1.401  -16.381 -5.571  -0.823 -0.003 "N2'"  59P 16 
59P "N1'"  NAQ  N 0 1 N N N N N N -6.418  -1.554  -15.466 -4.867  0.258  -0.021 "N1'"  59P 17 
59P "C4'"  CAR  C 0 1 Y N N N N N -5.232  -2.107  -15.710 -3.504  0.186  -0.015 "C4'"  59P 18 
59P "C5'"  CAS  C 0 1 Y N N N N N -4.916  -2.533  -16.994 -2.741  1.358  -0.035 "C5'"  59P 19 
59P "C6'"  CAT  C 0 1 Y N N N N N -3.686  -3.127  -17.246 -1.372  1.284  -0.028 "C6'"  59P 20 
59P O1     OAU  O 0 1 N N N N N N 6.667   -9.724  -19.375 10.066  -2.536 -1.355 O1     59P 21 
59P "N3'"  NAV  N 0 1 N N N N N N -8.256  -0.859  -13.816 -7.066  -3.161 0.036  "N3'"  59P 22 
59P "C3'"  CAW  C 0 1 Y N N N N N -4.319  -2.272  -14.678 -2.869  -1.060 0.017  "C3'"  59P 23 
59P "C2'"  CAX  C 0 1 Y N N N N N -3.086  -2.867  -14.926 -1.500  -1.131 0.024  "C2'"  59P 24 
59P "C1'"  CAY  C 0 1 Y N N N N N -2.772  -3.295  -16.213 -0.739  0.039  -0.002 "C1'"  59P 25 
59P C1     CAZ  C 0 1 Y N N N N N -1.549  -3.911  -16.464 0.739   -0.039 0.005  C1     59P 26 
59P C2     CBA  C 0 1 Y N N N N N -0.595  -4.012  -15.455 1.372   -1.284 0.031  C2     59P 27 
59P C3     CBB  C 0 1 Y N N N N N 0.616   -4.643  -15.708 2.741   -1.358 0.037  C3     59P 28 
59P S1     SBC  S 0 1 N N N N N N 5.750   -8.547  -19.542 9.682   -2.190 0.076  S1     59P 29 
59P N3     NBD  N 0 1 N N N N N N 4.696   -6.130  -14.313 7.066   3.161  -0.037 N3     59P 30 
59P O2     OBE  O 0 1 N N N N N N 6.381   -7.561  -20.478 8.671   -3.115 0.455  O2     59P 31 
59P O3     OBF  O 0 1 N N N N N N 4.457   -9.034  -20.125 10.899  -2.033 0.792  O3     59P 32 
59P C6     CBG  C 0 1 Y N N N N N -1.288  -4.436  -17.724 1.500   1.132  -0.021 C6     59P 33 
59P C5     CBH  C 0 1 Y N N N N N -0.076  -5.068  -17.977 2.869   1.060  -0.015 C5     59P 34 
59P C4     CBI  C 0 1 Y N N N N N 0.878   -5.170  -16.968 3.504   -0.186 0.017  C4     59P 35 
59P N1     NBJ  N 0 1 N N N N N N 2.026   -5.799  -17.203 4.867   -0.258 0.023  N1     59P 36 
59P N2     NBK  N 0 1 N N N N N N 2.858   -5.914  -16.304 5.571   0.823  0.004  N2     59P 37 
59P C7     CBL  C 0 1 Y N N N N N 4.008   -6.546  -16.528 6.930   0.751  0.010  C7     59P 38 
59P C16    CBM  C 0 1 Y N N N N N 4.943   -6.664  -15.506 7.688   1.924  -0.010 C16    59P 39 
59P C15    CBN  C 0 1 Y N N N N N 6.133   -7.347  -15.726 9.097   1.834  -0.004 C15    59P 40 
59P C14    CBO  C 0 1 Y N N N N N 7.070   -7.449  -14.706 9.896   2.988  -0.024 C14    59P 41 
59P C13    CBP  C 0 1 Y N N N N N 8.269   -8.116  -14.928 11.254  2.868  -0.018 C13    59P 42 
59P C8     CBQ  C 0 1 Y N N N N N 4.265   -7.110  -17.773 7.565   -0.506 0.036  C8     59P 43 
59P C9     CBR  C 0 1 Y N N N N N 5.453   -7.798  -17.990 8.917   -0.603 0.043  C9     59P 44 
59P C10    CBS  C 0 1 Y N N N N N 6.388   -7.915  -16.968 9.713   0.559  0.023  C10    59P 45 
59P C11    CBT  C 0 1 Y N N N N N 7.586   -8.583  -17.191 11.115  0.475  0.028  C11    59P 46 
59P H12    HAB  H 0 1 N N N N N N 9.458   -9.204  -16.345 12.938  1.545  0.009  H12    59P 47 
59P "H12'" HAF  H 0 0 N N N N N N -13.406 2.138   -14.434 -12.938 -1.545 -0.012 "H12'" 59P 48 
59P "H11'" HAG  H 0 0 N N N N N N -12.627 1.430   -16.669 -11.599 0.490  -0.051 "H11'" 59P 49 
59P "H8'"  HAJ  H 0 1 N N N N N N -8.871  -0.912  -18.282 -6.966  1.404  -0.051 "H8'"  59P 50 
59P "H13'" HAK  H 0 0 N N N N N N -12.034 1.641   -12.437 -11.867 -3.756 0.031  "H13'" 59P 51 
59P "H14'" HAL  H 0 0 N N N N N N -9.907  0.412   -12.676 -9.439  -3.966 0.044  "H14'" 59P 52 
59P "H5'"  HAS  H 0 1 N N N N N N -5.627  -2.402  -17.796 -3.229  2.321  -0.056 "H5'"  59P 53 
59P "H6'"  HAT  H 0 1 N N N N N N -3.440  -3.458  -18.244 -0.782  2.189  -0.043 "H6'"  59P 54 
59P "HN1'" HNAV H 0 0 N N N N N N -7.413  -1.341  -14.053 -7.598  -3.972 0.050  "HN1'" 59P 55 
59P "HN2'" HNAA H 0 0 N N N N N N -8.037  -0.060  -13.256 -6.097  -3.217 0.040  "HN2'" 59P 56 
59P "H3'"  HAW  H 0 1 N N N N N N -4.566  -1.938  -13.681 -3.457  -1.966 0.037  "H3'"  59P 57 
59P "H2'"  HAX  H 0 1 N N N N N N -2.375  -2.996  -14.123 -1.010  -2.093 0.049  "H2'"  59P 58 
59P H2     HBA  H 0 1 N N N N N N -0.796  -3.600  -14.477 0.782   -2.189 0.047  H2     59P 59 
59P H3     HBB  H 0 1 N N N N N N 1.355   -4.725  -14.925 3.229   -2.321 0.057  H3     59P 60 
59P HN2    HNBD H 0 1 N N N N N N 5.467   -6.307  -13.702 6.097   3.217  -0.041 HN2    59P 61 
59P HN1    HNBA H 0 1 N N N N N N 4.567   -5.143  -14.410 7.598   3.972  -0.051 HN1    59P 62 
59P H6     HBG  H 0 1 N N N N N N -2.027  -4.353  -18.507 1.010   2.093  -0.046 H6     59P 63 
59P H5     HBH  H 0 1 N N N N N N 0.125   -5.479  -18.955 3.457   1.966  -0.035 H5     59P 64 
59P H14    HBO  H 0 1 N N N N N N 6.867   -7.010  -13.740 9.439   3.966  -0.045 H14    59P 65 
59P H13    HBP  H 0 1 N N N N N N 8.999   -8.193  -14.136 11.867  3.756  -0.033 H13    59P 66 
59P H8     HBQ  H 0 1 N N N N N N 3.543   -7.014  -18.570 6.966   -1.404 0.052  H8     59P 67 
59P H11    HBT  H 0 1 N N N N N N 7.787   -9.024  -18.156 11.600  -0.490 0.049  H11    59P 68 
59P H1     H1   H 0 1 N Y N N N N -13.016 -0.677  -19.037 -10.499 3.395  1.449  H1     59P 69 
59P H4     H4   H 0 1 N Y N N N N 6.229   -10.512 -19.673 10.498  -3.396 -1.450 H4     59P 70 
# 
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 
59P "O1'"  "S1'"  SING N N 1  
59P C12    C13    DOUB Y N 2  
59P C12    C11    SING Y N 3  
59P "O2'"  "S1'"  DOUB N N 4  
59P "S1'"  "O3'"  DOUB N N 5  
59P "S1'"  "C9'"  SING N N 6  
59P "C12'" "C11'" DOUB Y N 7  
59P "C12'" "C13'" SING Y N 8  
59P "C11'" "C10'" SING Y N 9  
59P "C10'" "C9'"  DOUB Y N 10 
59P "C10'" "C15'" SING Y N 11 
59P "C9'"  "C8'"  SING Y N 12 
59P "C8'"  "C7'"  DOUB Y N 13 
59P "C13'" "C14'" DOUB Y N 14 
59P "C14'" "C15'" SING Y N 15 
59P "C15'" "C16'" DOUB Y N 16 
59P "C16'" "C7'"  SING Y N 17 
59P "C16'" "N3'"  SING N N 18 
59P "C7'"  "N2'"  SING N N 19 
59P "N2'"  "N1'"  DOUB N N 20 
59P "N1'"  "C4'"  SING N N 21 
59P "C4'"  "C5'"  DOUB Y N 22 
59P "C4'"  "C3'"  SING Y N 23 
59P "C5'"  "C6'"  SING Y N 24 
59P "C6'"  "C1'"  DOUB Y N 25 
59P O1     S1     SING N N 26 
59P "C3'"  "C2'"  DOUB Y N 27 
59P "C2'"  "C1'"  SING Y N 28 
59P "C1'"  C1     SING N N 29 
59P C1     C2     DOUB Y N 30 
59P C1     C6     SING Y N 31 
59P C2     C3     SING Y N 32 
59P C3     C4     DOUB Y N 33 
59P S1     O2     DOUB N N 34 
59P S1     O3     DOUB N N 35 
59P S1     C9     SING N N 36 
59P N3     C16    SING N N 37 
59P C6     C5     DOUB Y N 38 
59P C5     C4     SING Y N 39 
59P C4     N1     SING N N 40 
59P N1     N2     DOUB N N 41 
59P N2     C7     SING N N 42 
59P C7     C16    DOUB Y N 43 
59P C7     C8     SING Y N 44 
59P C16    C15    SING Y N 45 
59P C15    C14    DOUB Y N 46 
59P C15    C10    SING Y N 47 
59P C14    C13    SING Y N 48 
59P C8     C9     DOUB Y N 49 
59P C9     C10    SING Y N 50 
59P C10    C11    DOUB Y N 51 
59P C12    H12    SING N N 52 
59P "C12'" "H12'" SING N N 53 
59P "C11'" "H11'" SING N N 54 
59P "C8'"  "H8'"  SING N N 55 
59P "C13'" "H13'" SING N N 56 
59P "C14'" "H14'" SING N N 57 
59P "C5'"  "H5'"  SING N N 58 
59P "C6'"  "H6'"  SING N N 59 
59P "N3'"  "HN1'" SING N N 60 
59P "N3'"  "HN2'" SING N N 61 
59P "C3'"  "H3'"  SING N N 62 
59P "C2'"  "H2'"  SING N N 63 
59P C2     H2     SING N N 64 
59P C3     H3     SING N N 65 
59P N3     HN2    SING N N 66 
59P N3     HN1    SING N N 67 
59P C6     H6     SING N N 68 
59P C5     H5     SING N N 69 
59P C14    H14    SING N N 70 
59P C13    H13    SING N N 71 
59P C8     H8     SING N N 72 
59P C11    H11    SING N N 73 
59P "O1'"  H1     SING N N 74 
59P O1     H4     SING N N 75 
# 
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 
59P SMILES           ACDLabs              14.52   "O=S(=O)(O)c1cc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3ccccc3c2N)S(=O)(=O)O)c(N)c2ccccc12"                                                                                                                                           
59P InChI            InChI                1.06    "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+" 
59P InChIKey         InChI                1.06    HFHIDKQMGIGARX-ATXIYDNESA-N                                                                                                                                                                                                        
59P SMILES_CANONICAL CACTVS               3.385   "Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O"                                                                                                                                           
59P SMILES           CACTVS               3.385   "Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O"                                                                                                                                           
59P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)O)cccc6)N)S(=O)(=O)O"                                                                                                                                     
59P SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(=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 
59P "SYSTEMATIC NAME" ACDLabs              14.52   
;3,3'-{[1,1'-biphenyl]-4,4'-diylbis[(E)-diazene-2,1-diyl]}bis(4-aminonaphthalene-1-sulfonic acid)
;
59P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic 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 
59P "Create component" 2026-05-19 RCSB 
59P "Initial release"  2026-07-15 RCSB 
# 
