data_NAS
# 
_chem_comp.id                                    NAS 
_chem_comp.name                                  "2-NAPHTHALENESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        208.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NAS 
_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        1QUR 
_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 
NAS S    S    S 0 1 N N N 17.274 -17.725 23.940 0.161  0.087  2.490  S    NAS 1  
NAS O1S  O1S  O 0 1 N N N 17.399 -18.721 22.884 -1.002 0.610  3.117  O1S  NAS 2  
NAS O2S  O2S  O 0 1 N N N 16.888 -18.350 25.206 1.469  0.632  2.599  O2S  NAS 3  
NAS O3S  O3S  O 0 1 N Y N 15.992 -16.613 23.346 0.272  -1.354 2.964  O3S  NAS 4  
NAS C1   C1   C 0 1 Y N N 19.065 -15.965 25.129 0.822  0.050  -0.132 C1   NAS 5  
NAS C2   C2   C 0 1 Y N N 18.853 -16.915 24.132 -0.199 0.049  0.766  C2   NAS 6  
NAS C3   C3   C 0 1 Y N N 19.889 -17.244 23.274 -1.527 0.024  0.343  C3   NAS 7  
NAS C4   C4   C 0 1 Y N N 21.138 -16.664 23.372 -1.840 -0.005 -0.980 C4   NAS 8  
NAS C5   C5   C 0 1 Y N N 22.639 -15.117 24.488 -1.095 -0.040 -3.314 C5   NAS 9  
NAS C6   C6   C 0 1 Y N N 22.850 -14.182 25.483 -0.072 -0.044 -4.213 C6   NAS 10 
NAS C7   C7   C 0 1 Y N N 21.828 -13.826 26.354 1.254  -0.019 -3.789 C7   NAS 11 
NAS C8   C8   C 0 1 Y N N 20.560 -14.400 26.249 1.567  0.009  -2.465 C8   NAS 12 
NAS C9   C9   C 0 1 Y N N 20.323 -15.351 25.256 0.538  0.014  -1.508 C9   NAS 13 
NAS C10  C10  C 0 1 Y N N 21.374 -15.713 24.362 -0.811 -0.010 -1.938 C10  NAS 14 
NAS HOS3 3HOS H 0 0 N N N 15.910 -15.963 24.034 0.470  -1.323 3.910  HOS3 NAS 15 
NAS H1   H1   H 0 1 N N N 18.241 -15.700 25.813 1.846  0.075  0.210  H1   NAS 16 
NAS H3   H3   H 0 1 N N N 19.713 -17.994 22.484 -2.319 0.028  1.077  H3   NAS 17 
NAS H4   H4   H 0 1 N N N 21.936 -16.956 22.669 -2.873 -0.024 -1.294 H4   NAS 18 
NAS H5   H5   H 0 1 N N N 23.465 -15.382 23.807 -2.119 -0.060 -3.656 H5   NAS 19 
NAS H6   H6   H 0 1 N N N 23.844 -13.715 25.583 -0.293 -0.067 -5.269 H6   NAS 20 
NAS H7   H7   H 0 1 N N N 22.026 -13.077 27.139 2.046  -0.023 -4.523 H7   NAS 21 
NAS H8   H8   H 0 1 N N N 19.754 -14.105 26.942 2.600  0.028  -2.152 H8   NAS 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 
NAS S   O1S  DOUB N N 1  
NAS S   O2S  DOUB N N 2  
NAS S   O3S  SING N N 3  
NAS S   C2   SING N N 4  
NAS O3S HOS3 SING N N 5  
NAS C1  C2   DOUB Y N 6  
NAS C1  C9   SING Y N 7  
NAS C1  H1   SING N N 8  
NAS C2  C3   SING Y N 9  
NAS C3  C4   DOUB Y N 10 
NAS C3  H3   SING N N 11 
NAS C4  C10  SING Y N 12 
NAS C4  H4   SING N N 13 
NAS C5  C6   DOUB Y N 14 
NAS C5  C10  SING Y N 15 
NAS C5  H5   SING N N 16 
NAS C6  C7   SING Y N 17 
NAS C6  H6   SING N N 18 
NAS C7  C8   DOUB Y N 19 
NAS C7  H7   SING N N 20 
NAS C8  C9   SING Y N 21 
NAS C8  H8   SING N N 22 
NAS C9  C10  DOUB Y 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 
NAS SMILES           ACDLabs              10.04 O=S(=O)(O)c2ccc1c(cccc1)c2                                                        
NAS InChI            InChI                1.02b InChI=1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/f/h11H 
NAS InChIKey         InChI                1.02b KVBGVZZKJNLNJU-WXRBYKJCCZ                                                         
NAS SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)c1ccc2ccccc2c1                                                        
NAS SMILES           CACTVS               3.341 O[S](=O)(=O)c1ccc2ccccc2c1                                                        
NAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)O                                                        
NAS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)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 
NAS "SYSTEMATIC NAME" ACDLabs              10.04 "naphthalene-2-sulfonic acid" 
NAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "naphthalene-2-sulfonic acid" 
# 
