data_NTS
# 
_chem_comp.id                                    NTS 
_chem_comp.name                                  "NAPHTHALENE TRISULFONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H5 O9 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -3 
_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                        365.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NTS 
_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        1RML 
_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 
NTS C1  C1  C 0  1 Y N N 15.880 -2.603 -1.223 -1.200 1.184  0.000  C1  NTS 1  
NTS C2  C2  C 0  1 Y N N 16.444 -3.861 -1.008 -2.213 0.275  0.000  C2  NTS 2  
NTS C3  C3  C 0  1 Y N N 15.774 -5.011 -1.421 -1.948 -1.094 0.000  C3  NTS 3  
NTS C4  C4  C 0  1 Y N N 14.536 -4.903 -2.051 -0.670 -1.560 0.000  C4  NTS 4  
NTS C5  C5  C 0  1 Y N N 12.727 -3.553 -2.900 1.736  -1.096 -0.005 C5  NTS 5  
NTS C6  C6  C 0  1 Y N N 12.147 -2.306 -3.123 2.748  -0.186 0.000  C6  NTS 6  
NTS C7  C7  C 0  1 Y N N 12.810 -1.151 -2.713 2.484  1.182  0.000  C7  NTS 7  
NTS C8  C8  C 0  1 Y N N 14.050 -1.245 -2.081 1.205  1.649  0.000  C8  NTS 8  
NTS C9  C9  C 0  1 Y N N 14.638 -2.492 -1.854 0.133  0.740  0.000  C9  NTS 9  
NTS C10 C10 C 0  1 Y N N 13.968 -3.647 -2.268 0.402  -0.651 0.000  C10 NTS 10 
NTS O11 O11 O 0  1 N N N 15.658 0.030  0.094  -1.476 3.346  1.385  O11 NTS 11 
NTS O12 O12 O 0  1 N N N 17.627 -0.350 -2.053 -0.552 3.539  -0.840 O12 NTS 12 
NTS O13 O13 O -1 1 N N N 18.030 -1.640 0.556  -2.900 3.050  -0.545 O13 NTS 13 
NTS O31 O31 O 0  1 N N N 17.830 -6.916 -2.338 -3.602 -2.503 1.396  O31 NTS 14 
NTS O32 O32 O 0  1 N N N 15.254 -7.917 -1.337 -4.386 -1.584 -0.697 O32 NTS 15 
NTS O33 O33 O -1 1 N N N 17.196 -6.718 0.526  -2.818 -3.423 -0.697 O33 NTS 16 
NTS O61 O61 O 0  1 N N N 9.311  -1.589 -2.760 4.808  -0.878 1.396  O61 NTS 17 
NTS O62 O62 O 0  1 N N N 10.038 -3.808 -4.544 5.193  0.267  -0.698 O62 NTS 18 
NTS O63 O63 O -1 1 N N N 10.639 -1.032 -5.322 4.423  -2.024 -0.697 O63 NTS 19 
NTS S1  S1  S 0  1 N N N 16.802 -1.137 -0.660 -1.559 2.909  0.000  S1  NTS 20 
NTS S3  S3  S 0  1 N N N 16.515 -6.647 -1.139 -3.289 -2.237 0.000  S3  NTS 21 
NTS S6  S6  S 0  1 N N N 10.529 -2.185 -3.944 4.418  -0.747 0.000  S6  NTS 22 
NTS H2  H2  H 0  1 N N N 17.417 -3.951 -0.513 -3.236 0.619  -0.001 H2  NTS 23 
NTS H4  H4  H 0  1 N N N 14.015 -5.812 -2.376 -0.480 -2.624 0.000  H4  NTS 24 
NTS H5  H5  H 0  1 N N N 12.201 -4.458 -3.226 1.956  -2.153 -0.005 H5  NTS 25 
NTS H7  H7  H 0  1 N N N 12.356 -0.169 -2.887 3.306  1.883  0.000  H7  NTS 26 
NTS H8  H8  H 0  1 N N N 14.546 -0.320 -1.771 1.015  2.712  0.000  H8  NTS 27 
# 
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 
NTS C1  C2  DOUB Y N 1  
NTS C1  C9  SING Y N 2  
NTS C1  S1  SING N N 3  
NTS C2  C3  SING Y N 4  
NTS C2  H2  SING N N 5  
NTS C3  C4  DOUB Y N 6  
NTS C3  S3  SING N N 7  
NTS C4  C10 SING Y N 8  
NTS C4  H4  SING N N 9  
NTS C5  C6  DOUB Y N 10 
NTS C5  C10 SING Y N 11 
NTS C5  H5  SING N N 12 
NTS C6  C7  SING Y N 13 
NTS C6  S6  SING N N 14 
NTS C7  C8  DOUB Y N 15 
NTS C7  H7  SING N N 16 
NTS C8  C9  SING Y N 17 
NTS C8  H8  SING N N 18 
NTS C9  C10 DOUB Y N 19 
NTS O11 S1  DOUB N N 20 
NTS O12 S1  DOUB N N 21 
NTS O13 S1  SING N N 22 
NTS O31 S3  DOUB N N 23 
NTS O32 S3  DOUB N N 24 
NTS O33 S3  SING N N 25 
NTS O61 S6  DOUB N N 26 
NTS O62 S6  DOUB N N 27 
NTS O63 S6  SING N N 28 
# 
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 
NTS SMILES           ACDLabs              10.04 [O-]S(=O)(=O)c1cc2c(cc1)c(cc(c2)S([O-])(=O)=O)S([O-])(=O)=O                                                                                   
NTS InChI            InChI                1.02b InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3/fC10H5O9S3/q-3 
NTS InChIKey         InChI                1.02b ZPBSAMLXSQCSOX-JWHHDUTECU                                                                                                                     
NTS SMILES_CANONICAL CACTVS               3.341 [O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O                                                                               
NTS SMILES           CACTVS               3.341 [O-][S](=O)(=O)c1ccc2c(c1)cc(cc2[S]([O-])(=O)=O)[S]([O-])(=O)=O                                                                               
NTS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]                                                                                     
NTS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1S(=O)(=O)[O-])cc(cc2S(=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 
NTS "SYSTEMATIC NAME" ACDLabs              10.04 naphthalene-1,3,6-trisulfonate 
NTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 naphthalene-1,3,6-trisulfonate 
# 
