data_XBE
# 
_chem_comp.id                                    XBE 
_chem_comp.name                                  "naphthalene-1,3,7-trisulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O9 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-06 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        368.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XBE 
_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        8P96 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XBE C10 C1  C 0 1 Y N N N N N -4.154  25.902 188.865 1.645  0.093  0.049  C10 XBE 1  
XBE C01 C2  C 0 1 Y N N N N N -7.382  27.159 190.146 -1.612 -1.695 -0.050 C01 XBE 2  
XBE C02 C3  C 0 1 Y N N N N N -8.042  25.966 190.404 -2.468 -0.637 -0.053 C02 XBE 3  
XBE C03 C4  C 0 1 Y N N N N N -7.422  24.754 190.151 -1.992 0.672  -0.023 C03 XBE 4  
XBE C04 C5  C 0 1 Y N N N N N -6.136  24.719 189.646 -0.656 0.932  0.011  C04 XBE 5  
XBE C05 C6  C 0 1 Y N N N N N -5.457  25.923 189.380 0.259  -0.135 0.015  C05 XBE 6  
XBE C06 C7  C 0 1 Y N N N N N -6.071  27.128 189.629 -0.225 -1.467 -0.016 C06 XBE 7  
XBE C07 C8  C 0 1 Y N N N N N -5.389  28.332 189.363 0.690  -2.533 -0.012 C07 XBE 8  
XBE C08 C9  C 0 1 Y N N N N N -4.097  28.304 188.852 2.026  -2.274 0.022  C08 XBE 9  
XBE C09 C10 C 0 1 Y N N N N N -3.483  27.081 188.602 2.502  -0.965 0.047  C09 XBE 10 
XBE O12 O1  O 0 1 N N N N N N -1.714  25.984 186.812 4.829  -1.846 0.637  O12 XBE 11 
XBE O13 O2  O 0 1 N N N N N N -0.835  26.612 189.031 4.718  -0.585 -1.352 O13 XBE 12 
XBE O14 O3  O 0 1 N N N N N N -1.393  28.269 187.245 4.416  0.619  0.653  O14 XBE 13 
XBE O16 O4  O 0 1 N N N N N N -4.306  23.063 188.310 -0.121 3.004  1.409  O16 XBE 14 
XBE O17 O5  O 0 1 N N N N N N -6.449  22.242 188.656 1.108  2.626  -0.735 O17 XBE 15 
XBE O18 O6  O 0 1 N N N N N N -4.942  22.462 190.642 -1.102 3.446  -0.689 O18 XBE 16 
XBE O20 O7  O 0 1 N N N N N N -9.871  26.942 192.192 -4.682 -1.024 1.346  O20 XBE 17 
XBE O21 O8  O 0 1 N N N N N N -10.066 24.549 191.540 -4.795 0.247  -0.636 O21 XBE 18 
XBE O22 O9  O 0 1 N N N N N N -10.751 26.156 189.982 -4.383 -2.218 -0.664 O22 XBE 19 
XBE S11 S1  S 0 1 N N N N N N -1.797  26.988 187.935 4.240  -0.674 0.091  S11 XBE 20 
XBE S15 S2  S 0 1 N N N N N N -5.406  23.084 189.345 -0.078 2.595  0.049  S15 XBE 21 
XBE S19 S3  S 0 1 N N N N N N -9.726  25.942 191.071 -4.205 -0.928 -0.096 S19 XBE 22 
XBE H1  H1  H 0 1 N N N N N N -3.670  24.956 188.672 2.029  1.102  0.073  H1  XBE 23 
XBE H2  H2  H 0 1 N N N N N N -7.869  28.103 190.340 -1.995 -2.704 -0.074 H2  XBE 24 
XBE H3  H3  H 0 1 N N N N N N -7.946  23.831 190.349 -2.693 1.494  -0.027 H3  XBE 25 
XBE H4  H4  H 0 1 N N N N N N -5.871  29.279 189.557 0.335  -3.553 -0.035 H4  XBE 26 
XBE H5  H5  H 0 1 N N N N N N -3.573  29.226 188.650 2.727  -3.095 0.026  H5  XBE 27 
XBE H6  H6  H 0 1 N N N N N N -0.373  25.818 188.789 5.667  -0.425 -1.442 H6  XBE 28 
XBE H7  H7  H 0 1 N N N N N N -4.040  22.177 190.552 -0.879 4.386  -0.727 H7  XBE 29 
XBE H8  H8  H 0 1 N N N N N N -10.151 26.495 192.982 -5.631 -1.184 1.437  H8  XBE 30 
# 
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 
XBE O12 S11 DOUB N N 1  
XBE O14 S11 DOUB N N 2  
XBE S11 C09 SING N N 3  
XBE S11 O13 SING N N 4  
XBE O16 S15 DOUB N N 5  
XBE C09 C08 DOUB Y N 6  
XBE C09 C10 SING Y N 7  
XBE O17 S15 DOUB N N 8  
XBE C08 C07 SING Y N 9  
XBE C10 C05 DOUB Y N 10 
XBE S15 C04 SING N N 11 
XBE S15 O18 SING N N 12 
XBE C07 C06 DOUB Y N 13 
XBE C05 C06 SING Y N 14 
XBE C05 C04 SING Y N 15 
XBE C06 C01 SING Y N 16 
XBE C04 C03 DOUB Y N 17 
XBE O22 S19 DOUB N N 18 
XBE C01 C02 DOUB Y N 19 
XBE C03 C02 SING Y N 20 
XBE C02 S19 SING N N 21 
XBE S19 O21 DOUB N N 22 
XBE S19 O20 SING N N 23 
XBE C10 H1  SING N N 24 
XBE C01 H2  SING N N 25 
XBE C03 H3  SING N N 26 
XBE C07 H4  SING N N 27 
XBE C08 H5  SING N N 28 
XBE O13 H6  SING N N 29 
XBE O18 H7  SING N N 30 
XBE O20 H8  SING N N 31 
# 
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 
XBE InChI            InChI                1.06  "InChI=1S/C10H8O9S3/c11-20(12,13)7-2-1-6-3-8(21(14,15)16)5-10(9(6)4-7)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)" 
XBE InChIKey         InChI                1.06  FEWNRIKJXAQRJJ-UHFFFAOYSA-N                                                                                                   
XBE SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=O)[S](O)(=O)=O"                                                                      
XBE SMILES           CACTVS               3.385 "O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=O)[S](O)(=O)=O"                                                                      
XBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(cc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O"                                                                            
XBE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc(cc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           XBE 
_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        "naphthalene-1,3,7-trisulfonic 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 
XBE "Create component" 2023-06-06 PDBE 
XBE "Initial release"  2024-06-26 RCSB 
# 
