data_A1IDU
# 
_chem_comp.id                                    A1IDU 
_chem_comp.name                                  "6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N2 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        460.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDU 
_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        8OQM 
_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.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 
A1IDU C6  C1  C 0 1 Y N N N N N -65.811 38.166 -43.040 -3.826 0.690  0.583  C6  A1IDU 1  
A1IDU C5  C2  C 0 1 Y N N N N N -67.060 38.713 -43.414 -4.271 -0.640 0.481  C5  A1IDU 2  
A1IDU C3  C3  C 0 1 Y N N N N N -69.470 38.607 -43.516 -5.628 -2.451 1.261  C3  A1IDU 3  
A1IDU C4  C4  C 0 1 Y N N N N N -68.281 38.056 -43.143 -5.215 -1.161 1.383  C4  A1IDU 4  
A1IDU C13 C5  C 0 1 Y N N N N N -61.279 39.759 -41.651 0.129  2.195  0.430  C13 A1IDU 5  
A1IDU C14 C6  C 0 1 Y N N N N N -59.942 39.380 -41.548 0.612  2.362  -0.873 C14 A1IDU 6  
A1IDU C15 C7  C 0 1 Y N N N N N -59.167 39.805 -40.511 1.754  1.746  -1.279 C15 A1IDU 7  
A1IDU C16 C8  C 0 1 Y N N N N N -59.698 40.644 -39.505 2.466  0.929  -0.384 C16 A1IDU 8  
A1IDU C17 C9  C 0 1 Y N N N N N -58.900 41.158 -38.457 3.650  0.281  -0.777 C17 A1IDU 9  
A1IDU C18 C10 C 0 1 Y N N N N N -59.435 42.023 -37.545 4.319  -0.504 0.112  C18 A1IDU 10 
A1IDU C19 C11 C 0 1 Y N N N N N -60.767 42.405 -37.621 3.849  -0.678 1.411  C19 A1IDU 11 
A1IDU C2  C12 C 0 1 Y N N N N N -69.530 39.841 -44.181 -5.127 -3.274 0.247  C2  A1IDU 12 
A1IDU C20 C13 C 0 1 Y N N N N N -61.570 41.927 -38.620 2.703  -0.065 1.831  C20 A1IDU 13 
A1IDU C26 C14 C 0 1 Y N N N N N -61.062 41.035 -39.594 1.985  0.755  0.937  C26 A1IDU 14 
A1IDU C27 C15 C 0 1 Y N N N N N -61.835 40.571 -40.687 0.803  1.401  1.332  C27 A1IDU 15 
A1IDU C30 C16 C 0 1 Y N N N N N -67.094 39.966 -44.087 -3.758 -1.467 -0.549 C30 A1IDU 16 
A1IDU C31 C17 C 0 1 Y N N N N N -68.348 40.510 -44.462 -4.201 -2.794 -0.654 C31 A1IDU 17 
A1IDU C7  C18 C 0 1 Y N N N N N -64.657 38.835 -43.324 -2.912 1.167  -0.305 C7  A1IDU 18 
A1IDU C8  C19 C 0 1 Y N N N N N -64.675 40.060 -43.982 -2.401 0.356  -1.316 C8  A1IDU 19 
A1IDU C9  C20 C 0 1 Y N N N N N -65.865 40.619 -44.358 -2.812 -0.939 -1.452 C9  A1IDU 20 
A1IDU N1  N1  N 0 1 N N N N N N -70.746 40.375 -44.548 -5.569 -4.595 0.146  N1  A1IDU 21 
A1IDU N12 N2  N 0 1 N N N N N N -62.039 39.381 -42.801 -1.044 2.845  0.822  N12 A1IDU 22 
A1IDU O10 O1  O 0 1 N N N N N N -65.949 41.812 -45.004 -2.308 -1.715 -2.446 O10 A1IDU 23 
A1IDU O21 O2  O 0 1 N N N N N N -62.882 42.261 -38.737 2.258  -0.245 3.102  O21 A1IDU 24 
A1IDU O23 O3  O 0 1 N N N N N N -57.005 42.429 -36.725 6.955  -0.368 -0.085 O23 A1IDU 25 
A1IDU O24 O4  O 0 1 N N N N N N -58.633 44.153 -36.319 5.959  -2.431 0.472  O24 A1IDU 26 
A1IDU O25 O5  O 0 1 N N N N N N -58.720 42.079 -35.058 5.738  -1.424 -1.805 O25 A1IDU 27 
A1IDU O28 O6  O 0 1 N N N N N N -63.227 37.643 -41.523 -1.900 3.209  -1.464 O28 A1IDU 28 
A1IDU O29 O7  O 0 1 N N N N N N -62.671 37.278 -43.906 -3.391 3.542  0.514  O29 A1IDU 29 
A1IDU S11 S1  S 0 1 N N N N N N -63.106 38.149 -42.857 -2.367 2.838  -0.175 S11 A1IDU 30 
A1IDU S22 S2  S 0 1 N N N N N N -58.392 42.730 -36.304 5.801  -1.312 -0.390 S22 A1IDU 31 
A1IDU H6  H1  H 0 1 N N N N N N -65.771 37.216 -42.528 -4.213 1.332  1.360  H6  A1IDU 32 
A1IDU H3  H2  H 0 1 N N N N N N -70.387 38.082 -43.295 -6.354 -2.845 1.957  H3  A1IDU 33 
A1IDU H4  H3  H 0 1 N N N N N N -68.272 37.104 -42.633 -5.611 -0.538 2.171  H4  A1IDU 34 
A1IDU H14 H4  H 0 1 N N N N N N -59.513 38.738 -42.303 0.069  2.988  -1.566 H14 A1IDU 35 
A1IDU H15 H5  H 0 1 N N N N N N -58.133 39.497 -40.457 2.113  1.885  -2.289 H15 A1IDU 36 
A1IDU H17 H6  H 0 1 N N N N N N -57.863 40.866 -38.377 4.028  0.405  -1.781 H17 A1IDU 37 
A1IDU H19 H7  H 0 1 N N N N N N -61.173 43.085 -36.886 4.399  -1.306 2.096  H19 A1IDU 38 
A1IDU H27 H8  H 0 1 N N N N N N -62.873 40.858 -40.765 0.425  1.277  2.336  H27 A1IDU 39 
A1IDU H31 H9  H 0 1 N N N N N N -68.384 41.460 -44.974 -3.818 -3.435 -1.434 H31 A1IDU 40 
A1IDU H8  H10 H 0 1 N N N N N N -63.748 40.571 -44.196 -1.676 0.761  -2.008 H8  A1IDU 41 
A1IDU H1A H11 H 0 1 N N N N N N -70.601 41.251 -45.008 -6.221 -4.938 0.777  H1A A1IDU 42 
A1IDU H1B H12 H 0 1 N N N N N N -71.212 39.746 -45.170 -5.225 -5.170 -0.555 H1B A1IDU 43 
A1IDU H12 H13 H 0 1 N N N N N N -61.365 39.181 -43.512 -1.084 3.300  1.677  H12 A1IDU 44 
A1IDU H10 H14 H 0 1 N N N N N N -66.861 42.018 -45.173 -2.816 -1.681 -3.268 H10 A1IDU 45 
A1IDU H21 H15 H 0 1 N N N N N N -63.254 41.823 -39.494 2.599  0.403  3.734  H21 A1IDU 46 
A1IDU H23 H16 H 0 1 N N N N N N -56.550 43.240 -36.922 7.824  -0.718 -0.324 H23 A1IDU 47 
# 
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 
A1IDU N1  C2  SING N N 1  
A1IDU C2  C3  DOUB Y N 2  
A1IDU C3  C4  SING Y N 3  
A1IDU C4  C5  DOUB Y N 4  
A1IDU C5  C6  SING Y N 5  
A1IDU C6  C7  DOUB Y N 6  
A1IDU C7  C8  SING Y N 7  
A1IDU C8  C9  DOUB Y N 8  
A1IDU C9  O10 SING N N 9  
A1IDU C7  S11 SING N N 10 
A1IDU S11 N12 SING N N 11 
A1IDU N12 C13 SING N N 12 
A1IDU C13 C14 DOUB Y N 13 
A1IDU C14 C15 SING Y N 14 
A1IDU C15 C16 DOUB Y N 15 
A1IDU C16 C17 SING Y N 16 
A1IDU C17 C18 DOUB Y N 17 
A1IDU C18 C19 SING Y N 18 
A1IDU C19 C20 DOUB Y N 19 
A1IDU C20 O21 SING N N 20 
A1IDU C18 S22 SING N N 21 
A1IDU S22 O23 SING N N 22 
A1IDU S22 O24 DOUB N N 23 
A1IDU S22 O25 DOUB N N 24 
A1IDU C16 C26 SING Y N 25 
A1IDU C26 C27 DOUB Y N 26 
A1IDU S11 O28 DOUB N N 27 
A1IDU S11 O29 DOUB N N 28 
A1IDU C5  C30 SING Y N 29 
A1IDU C30 C31 DOUB Y N 30 
A1IDU C31 C2  SING Y N 31 
A1IDU C30 C9  SING Y N 32 
A1IDU C27 C13 SING Y N 33 
A1IDU C26 C20 SING Y N 34 
A1IDU C6  H6  SING N N 35 
A1IDU C3  H3  SING N N 36 
A1IDU C4  H4  SING N N 37 
A1IDU C14 H14 SING N N 38 
A1IDU C15 H15 SING N N 39 
A1IDU C17 H17 SING N N 40 
A1IDU C19 H19 SING N N 41 
A1IDU C27 H27 SING N N 42 
A1IDU C31 H31 SING N N 43 
A1IDU C8  H8  SING N N 44 
A1IDU N1  H1A SING N N 45 
A1IDU N1  H1B SING N N 46 
A1IDU N12 H12 SING N N 47 
A1IDU O10 H10 SING N N 48 
A1IDU O21 H21 SING N N 49 
A1IDU O23 H23 SING N N 50 
# 
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 
A1IDU InChI            InChI                1.06  "InChI=1S/C20H16N2O7S2/c21-13-3-1-11-5-15(9-19(23)17(11)7-13)30(25,26)22-14-4-2-12-6-16(31(27,28)29)10-20(24)18(12)8-14/h1-10,22-24H,21H2,(H,27,28,29)" 
A1IDU InChIKey         InChI                1.06  GCIKNRHROSMLPR-UHFFFAOYSA-N                                                                                                                             
A1IDU SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc(cc(O)c4c3)[S](O)(=O)=O"                                                                                       
A1IDU SMILES           CACTVS               3.385 "Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc(cc(O)c4c3)[S](O)(=O)=O"                                                                                       
A1IDU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(cc2O)S(=O)(=O)Nc3ccc4cc(cc(c4c3)O)S(=O)(=O)O)N"                                                                                           
A1IDU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(cc2O)S(=O)(=O)Nc3ccc4cc(cc(c4c3)O)S(=O)(=O)O)N"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IDU 
_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        "6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-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 
A1IDU "Create component" 2024-06-06 PDBE 
A1IDU "Initial release"  2024-07-24 RCSB 
# 
