data_S62
# 
_chem_comp.id                                    S62 
_chem_comp.name                                  "1,3-benzothiazole-2,5-disulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-01 
_chem_comp.pdbx_modified_date                    2011-06-24 
_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                        295.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S62 
_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        3QV8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
S62 C1   C1   C 0 1 Y N N -10.449 -23.206 14.999 -1.339 -0.619 0.057  C1   S62 1  
S62 C2   C2   C 0 1 Y N N -11.569 -23.140 14.197 -0.035 -0.085 0.030  C2   S62 2  
S62 C3   C3   C 0 1 Y N N -11.377 -22.831 12.749 0.117  1.306  -0.003 C3   S62 3  
S62 C4   C4   C 0 1 Y N N -10.112 -22.613 12.213 -1.003 2.135  -0.009 C4   S62 4  
S62 C5   C5   C 0 1 Y N N -9.022  -22.696 13.081 -2.265 1.585  0.018  C5   S62 5  
S62 C6   C6   C 0 1 Y N N -9.191  -22.989 14.446 -2.422 0.206  0.046  C6   S62 6  
S62 S13  S13  S 0 1 Y N N -12.822 -22.783 11.906 1.840  1.665  -0.032 S13  S62 7  
S62 C14  C14  C 0 1 Y N N -13.660 -23.154 13.392 2.213  0.000  0.001  C14  S62 8  
S62 N15  N15  N 0 1 Y N N -12.888 -23.314 14.491 1.154  -0.717 0.029  N15  S62 9  
S62 S20  S20  S 0 1 N N N -15.282 -23.328 13.564 3.851  -0.649 -0.004 S20  S62 10 
S62 O22  O22  O 0 1 N N N -15.557 -24.759 13.822 4.038  -1.276 1.257  O22  S62 11 
S62 O24  O24  O 0 1 N N N -15.995 -22.878 12.348 4.008  -1.331 -1.241 O24  S62 12 
S62 O26  O26  O 0 1 N N N -15.713 -22.507 14.716 4.805  0.535  -0.041 O26  S62 13 
S62 S28  S28  S 0 1 N N N -7.946  -23.087 15.441 -4.043 -0.484 0.080  S28  S62 14 
S62 O30  O30  O 0 1 N N N -6.732  -23.473 14.683 -4.896 0.518  0.616  O30  S62 15 
S62 O32  O32  O 0 1 N N N -8.233  -24.116 16.476 -4.476 -0.689 -1.365 O32  S62 16 
S62 O34  O34  O 0 1 N N N -7.763  -21.768 16.093 -3.915 -1.781 0.647  O34  S62 17 
S62 H1   H1   H 0 1 N N N -10.548 -23.425 16.052 -1.480 -1.689 0.082  H1   S62 18 
S62 H4   H4   H 0 1 N N N -9.978  -22.388 11.165 -0.882 3.207  -0.034 H4   S62 19 
S62 H5   H5   H 0 1 N N N -8.027  -22.532 12.696 -3.134 2.227  0.014  H5   S62 20 
S62 HO26 HO26 H 0 0 N N N -16.354 -21.868 14.428 5.740  0.287  -0.047 HO26 S62 21 
S62 HO32 HO32 H 0 0 N N N -8.238  -23.709 17.335 -5.360 -1.067 -1.461 HO32 S62 22 
# 
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 
S62 C2  C1   DOUB Y N 1  
S62 C6  C1   SING Y N 2  
S62 C1  H1   SING N N 3  
S62 C3  C2   SING Y N 4  
S62 C2  N15  SING Y N 5  
S62 S13 C3   SING Y N 6  
S62 C4  C3   DOUB Y N 7  
S62 C4  C5   SING Y N 8  
S62 C4  H4   SING N N 9  
S62 C5  C6   DOUB Y N 10 
S62 C5  H5   SING N N 11 
S62 C6  S28  SING N N 12 
S62 S13 C14  SING Y N 13 
S62 C14 S20  SING N N 14 
S62 C14 N15  DOUB Y N 15 
S62 O24 S20  DOUB N N 16 
S62 S20 O22  DOUB N N 17 
S62 S20 O26  SING N N 18 
S62 O26 HO26 SING N N 19 
S62 O30 S28  DOUB N N 20 
S62 S28 O34  DOUB N N 21 
S62 S28 O32  SING N N 22 
S62 O32 HO32 SING N N 23 
# 
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 
S62 SMILES           ACDLabs              12.01 "O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O"                                                             
S62 SMILES_CANONICAL CACTVS               3.370 "O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O"                                                         
S62 SMILES           CACTVS               3.370 "O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O"                                                         
S62 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O"                                                           
S62 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O"                                                           
S62 InChI            InChI                1.03  "InChI=1S/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14)" 
S62 InChIKey         InChI                1.03  LPQVEXUZOUXFTH-UHFFFAOYSA-N                                                                       
# 
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 
S62 "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-benzothiazole-2,5-disulfonic acid" 
S62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1,3-benzothiazole-2,5-disulfonic 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 
S62 "Create component"     2011-03-01 RCSB 
S62 "Modify aromatic_flag" 2011-06-04 RCSB 
S62 "Modify descriptor"    2011-06-04 RCSB 
