data_BIH
# 
_chem_comp.id                                    BIH 
_chem_comp.name                                  "NAPHTHALENE-2,6-DISULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        288.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BIH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1U4S 
_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 
BIH O31 O31 O 0 1 N N N 26.391 21.226 3.322 4.789  -1.110 0.615  O31 BIH 1  
BIH S3  S3  S 0 1 N N N 25.051 20.924 2.848 4.223  0.085  0.095  S3  BIH 2  
BIH O32 O32 O 0 1 N N N 24.102 21.979 3.199 4.397  1.384  0.645  O32 BIH 3  
BIH O3  O3  O 0 1 N N N 25.030 20.577 1.422 4.705  0.178  -1.345 O3  BIH 4  
BIH C2  C2  C 0 1 Y N N 24.590 19.587 3.715 2.483  -0.188 0.052  C2  BIH 5  
BIH C1  C1  C 0 1 Y N N 25.421 18.458 3.784 1.994  -1.493 0.021  C1  BIH 6  
BIH C   C   C 0 1 Y N N 25.086 17.299 4.527 0.656  -1.739 -0.013 C   BIH 7  
BIH C8A C8A C 0 1 Y N N 23.879 17.236 5.225 -0.249 -0.664 -0.017 C8A BIH 8  
BIH C5  C5  C 0 1 Y N N 23.475 16.108 5.973 -1.637 -0.878 -0.051 C5  BIH 9  
BIH C4A C4A C 0 1 Y N N 23.011 18.421 5.170 0.249  0.663  0.016  C4A BIH 10 
BIH C4  C4  C 0 1 Y N N 23.370 19.546 4.407 1.637  0.878  0.056  C4  BIH 11 
BIH C9  C9  C 0 1 Y N N 21.817 18.364 5.878 -0.656 1.739  0.012  C9  BIH 12 
BIH C8  C8  C 0 1 Y N N 21.451 17.221 6.598 -1.994 1.493  -0.021 C8  BIH 13 
BIH C7  C7  C 0 1 Y N N 22.273 16.085 6.679 -2.483 0.188  -0.053 C7  BIH 14 
BIH S6  S6  S 0 1 N N N 21.799 14.773 7.589 -4.223 -0.085 -0.096 S6  BIH 15 
BIH O6  O6  O 0 1 N N N 20.783 14.007 6.860 -4.705 -0.179 1.345  O6  BIH 16 
BIH O61 O61 O 0 1 N N N 22.957 13.899 7.726 -4.789 1.111  -0.615 O61 BIH 17 
BIH O1  O1  O 0 1 N N N 21.292 15.219 8.894 -4.397 -1.384 -0.646 O1  BIH 18 
BIH HO3 HO3 H 0 1 N N N 24.153 20.379 1.112 5.660  0.328  -1.312 HO3 BIH 19 
BIH H1  H1  H 0 1 N N N 26.375 18.482 3.232 2.687  -2.321 0.023  H1  BIH 20 
BIH H   H   H 0 1 N N N 25.772 16.436 4.562 0.291  -2.755 -0.038 H   BIH 21 
BIH H5  H5  H 0 1 N N N 24.120 15.214 6.007 -2.031 -1.883 -0.076 H5  BIH 22 
BIH H4  H4  H 0 1 N N N 22.684 20.408 4.350 2.031  1.883  0.083  H4  BIH 23 
BIH H9  H9  H 0 1 N N N 21.148 19.241 5.868 -0.291 2.755  0.035  H9  BIH 24 
BIH H8  H8  H 0 1 N N N 20.479 17.215 7.120 -2.687 2.321  -0.024 H8  BIH 25 
BIH HO6 HO6 H 0 1 N N N 20.512 13.258 7.379 -5.660 -0.328 1.311  HO6 BIH 26 
# 
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 
BIH O31 S3  DOUB N N 1  
BIH S3  O32 DOUB N N 2  
BIH S3  O3  SING N N 3  
BIH S3  C2  SING N N 4  
BIH O3  HO3 SING N N 5  
BIH C2  C1  DOUB Y N 6  
BIH C2  C4  SING Y N 7  
BIH C1  C   SING Y N 8  
BIH C1  H1  SING N N 9  
BIH C   C8A DOUB Y N 10 
BIH C   H   SING N N 11 
BIH C8A C5  SING Y N 12 
BIH C8A C4A SING Y N 13 
BIH C5  C7  DOUB Y N 14 
BIH C5  H5  SING N N 15 
BIH C4A C4  DOUB Y N 16 
BIH C4A C9  SING Y N 17 
BIH C4  H4  SING N N 18 
BIH C9  C8  DOUB Y N 19 
BIH C9  H9  SING N N 20 
BIH C8  C7  SING Y N 21 
BIH C8  H8  SING N N 22 
BIH C7  S6  SING N N 23 
BIH S6  O6  SING N N 24 
BIH S6  O61 DOUB N N 25 
BIH S6  O1  DOUB N N 26 
BIH O6  HO6 SING N N 27 
# 
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 
BIH SMILES           ACDLabs              10.04 O=S(=O)(O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O                                                                       
BIH InChI            InChI                1.02b InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H 
BIH InChIKey         InChI                1.02b FITZJYAVATZPMJ-YWZGMMCPCG                                                                                    
BIH SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)c1ccc2cc(ccc2c1)[S](O)(=O)=O                                                                     
BIH SMILES           CACTVS               3.341 O[S](=O)(=O)c1ccc2cc(ccc2c1)[S](O)(=O)=O                                                                     
BIH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O                                                                       
BIH SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2)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 
BIH "SYSTEMATIC NAME" ACDLabs              10.04 "naphthalene-2,6-disulfonic acid" 
BIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "naphthalene-2,6-disulfonic acid" 
# 
