data_2AN
# 
_chem_comp.id                                    2AN 
_chem_comp.name                                  "1-ANILINO-8-NAPHTHALENE SULFONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N 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                        299.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2AN 
_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        1EYN 
_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 
2AN C1  C1  C 0 1 Y N N -33.832 11.428 78.941 0.993  0.613  -0.185 C1  2AN 1  
2AN C2  C2  C 0 1 Y N N -32.757 11.619 79.888 2.323  0.907  0.027  C2  2AN 2  
2AN C3  C3  C 0 1 Y N N -32.137 10.557 80.556 3.266  0.706  -0.975 C3  2AN 3  
2AN C4  C4  C 0 1 Y N N -32.570 9.230  80.304 2.904  0.216  -2.193 C4  2AN 4  
2AN C5  C5  C 0 1 Y N N -33.607 8.980  79.391 1.558  -0.094 -2.452 C5  2AN 5  
2AN C6  C6  C 0 1 Y N N -33.986 7.620  79.181 1.155  -0.601 -3.700 C6  2AN 6  
2AN C7  C7  C 0 1 Y N N -35.015 7.319  78.280 -0.156 -0.893 -3.917 C7  2AN 7  
2AN C8  C8  C 0 1 Y N N -35.670 8.355  77.575 -1.108 -0.696 -2.920 C8  2AN 8  
2AN N   N   N 0 1 N N N -34.376 12.555 78.335 0.056  0.818  0.825  N   2AN 9  
2AN S   S   S 0 1 N N N -36.155 10.581 76.885 -1.976 0.033  -0.453 S   2AN 10 
2AN C9  C9  C 0 1 Y N N -35.347 9.727  77.726 -0.754 -0.207 -1.699 C9  2AN 11 
2AN C10 C10 C 0 1 Y N N -34.285 10.075 78.669 0.587  0.109  -1.441 C10 2AN 12 
2AN C11 C11 C 0 1 Y N N -34.509 13.847 78.866 0.250  0.243  2.083  C11 2AN 13 
2AN C12 C12 C 0 1 Y N N -34.625 14.956 77.959 -0.579 0.589  3.142  C12 2AN 14 
2AN C13 C13 C 0 1 Y N N -34.845 16.287 78.466 -0.385 0.018  4.385  C13 2AN 15 
2AN C14 C14 C 0 1 Y N N -34.939 16.527 79.871 0.635  -0.894 4.576  C14 2AN 16 
2AN C15 C15 C 0 1 Y N N -34.812 15.448 80.753 1.463  -1.241 3.524  C15 2AN 17 
2AN C16 C16 C 0 1 Y N N -34.607 14.122 80.272 1.271  -0.678 2.278  C16 2AN 18 
2AN O1  O1  O 0 1 N N N -35.165 11.595 75.881 -1.419 -0.497 0.741  O1  2AN 19 
2AN O2  O2  O 0 1 N N N -37.168 9.514  75.848 -3.207 -0.370 -1.036 O2  2AN 20 
2AN O3  O3  O 0 1 N N N -37.229 11.569 77.918 -2.101 1.532  -0.221 O3  2AN 21 
2AN H2  H2  H 0 1 N N N -32.388 12.633 80.114 2.636  1.296  0.985  H2  2AN 22 
2AN H3  H3  H 0 1 N N N -31.320 10.762 81.269 4.302  0.942  -0.785 H3  2AN 23 
2AN H4  H4  H 0 1 N N N -32.094 8.381  80.824 3.650  0.067  -2.959 H4  2AN 24 
2AN H6  H6  H 0 1 N N N -33.481 6.798  79.717 1.883  -0.759 -4.482 H6  2AN 25 
2AN H7  H7  H 0 1 N N N -35.309 6.267  78.125 -0.463 -1.283 -4.876 H7  2AN 26 
2AN H8  H8  H 0 1 N N N -36.473 8.078  76.871 -2.143 -0.935 -3.117 H8  2AN 27 
2AN HN  HN  H 0 1 N N N -35.312 12.282 78.036 -0.730 1.359  0.655  HN  2AN 28 
2AN H12 H12 H 0 1 N N N -34.545 14.785 76.872 -1.376 1.303  2.994  H12 2AN 29 
2AN H13 H13 H 0 1 N N N -34.943 17.135 77.767 -1.030 0.287  5.208  H13 2AN 30 
2AN H14 H14 H 0 1 N N N -35.108 17.540 80.272 0.785  -1.338 5.549  H14 2AN 31 
2AN H15 H15 H 0 1 N N N -34.874 15.644 81.836 2.259  -1.954 3.677  H15 2AN 32 
2AN H16 H16 H 0 1 N N N -34.522 13.296 80.998 1.918  -0.950 1.457  H16 2AN 33 
2AN HO3 HO3 H 0 1 N N N -37.760 12.130 77.365 -2.773 1.654  0.463  HO3 2AN 34 
# 
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 
2AN C1  C2  DOUB Y N 1  
2AN C1  N   SING N N 2  
2AN C1  C10 SING Y N 3  
2AN C2  C3  SING Y N 4  
2AN C2  H2  SING N N 5  
2AN C3  C4  DOUB Y N 6  
2AN C3  H3  SING N N 7  
2AN C4  C5  SING Y N 8  
2AN C4  H4  SING N N 9  
2AN C5  C6  DOUB Y N 10 
2AN C5  C10 SING Y N 11 
2AN C6  C7  SING Y N 12 
2AN C6  H6  SING N N 13 
2AN C7  C8  DOUB Y N 14 
2AN C7  H7  SING N N 15 
2AN C8  C9  SING Y N 16 
2AN C8  H8  SING N N 17 
2AN N   C11 SING N N 18 
2AN N   HN  SING N N 19 
2AN S   C9  SING N N 20 
2AN S   O1  DOUB N N 21 
2AN S   O2  DOUB N N 22 
2AN S   O3  SING N N 23 
2AN C9  C10 DOUB Y N 24 
2AN C11 C12 DOUB Y N 25 
2AN C11 C16 SING Y N 26 
2AN C12 C13 SING Y N 27 
2AN C12 H12 SING N N 28 
2AN C13 C14 DOUB Y N 29 
2AN C13 H13 SING N N 30 
2AN C14 C15 SING Y N 31 
2AN C14 H14 SING N N 32 
2AN C15 C16 DOUB Y N 33 
2AN C15 H15 SING N N 34 
2AN C16 H16 SING N N 35 
2AN O3  HO3 SING N N 36 
# 
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 
2AN SMILES           ACDLabs              10.04 O=S(=O)(O)c2c1c(cccc1ccc2)Nc3ccccc3                                                                              
2AN InChI            InChI                1.02b InChI=1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/f/h18H 
2AN InChIKey         InChI                1.02b FWEOQOXTVHGIFQ-GPQMBLKYCA                                                                                        
2AN SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12                                                                            
2AN SMILES           CACTVS               3.341 O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12                                                                            
2AN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O                                                                            
2AN SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2cccc3c2c(ccc3)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 
2AN "SYSTEMATIC NAME" ACDLabs              10.04 "8-(phenylamino)naphthalene-1-sulfonic acid" 
2AN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-phenylazanylnaphthalene-1-sulfonic acid"  
# 
