data_SAS
# 
_chem_comp.id                                    SAS 
_chem_comp.name                                  "2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SULFASALAZINE 
_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                        398.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SAS 
_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        13GS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
SAS C1  C1  C 0 1 Y N N 9.708  25.462 -0.712 1.067  0.546  -4.841 C1  SAS 1  
SAS C2  C2  C 0 1 Y N N 11.085 25.833 -0.781 1.873  1.506  -5.443 C2  SAS 2  
SAS C3  C3  C 0 1 Y N N 11.416 27.055 -0.175 3.198  1.609  -5.060 C3  SAS 3  
SAS C4  C4  C 0 1 Y N N 10.449 27.836 0.499  3.674  0.744  -4.084 C4  SAS 4  
SAS C5  C5  C 0 1 Y N N 9.097  27.394 0.517  2.818  -0.185 -3.528 C5  SAS 5  
SAS N1  N1  N 0 1 Y N N 8.805  26.218 -0.065 1.557  -0.257 -3.909 N1  SAS 6  
SAS N2  N2  N 0 1 N N N 9.214  24.298 -1.224 -0.266 0.432  -5.216 N2  SAS 7  
SAS S1  S1  S 0 1 N N N 10.037 22.857 -1.214 -1.232 -0.708 -4.504 S1  SAS 8  
SAS O1  O1  O 0 1 N N N 11.468 23.089 -1.897 -0.539 -1.941 -4.642 O1  SAS 9  
SAS O2  O2  O 0 1 N N N 9.075  21.985 -2.118 -2.548 -0.447 -4.973 O2  SAS 10 
SAS C6  C6  C 0 1 Y N N 10.140 22.116 0.365  -1.264 -0.367 -2.776 C6  SAS 11 
SAS C7  C7  C 0 1 Y N N 11.248 22.347 1.226  -2.231 0.475  -2.258 C7  SAS 12 
SAS C8  C8  C 0 1 Y N N 11.347 21.679 2.470  -2.261 0.747  -0.906 C8  SAS 13 
SAS C9  C9  C 0 1 Y N N 10.336 20.788 2.867  -1.313 0.168  -0.059 C9  SAS 14 
SAS C10 C10 C 0 1 Y N N 9.194  20.546 1.989  -0.336 -0.677 -0.590 C10 SAS 15 
SAS C11 C11 C 0 1 Y N N 9.100  21.216 0.747  -0.321 -0.945 -1.943 C11 SAS 16 
SAS N3  N3  N 0 1 N N N 10.548 20.241 3.970  -1.337 0.433  1.281  N3  SAS 17 
SAS N4  N4  N 0 1 N N N 9.675  19.345 4.529  -0.460 -0.102 2.061  N4  SAS 18 
SAS C12 C12 C 0 1 Y N N 9.766  18.726 5.620  -0.485 0.161  3.400  C12 SAS 19 
SAS C13 C13 C 0 1 Y N N 10.912 18.811 6.479  0.462  -0.417 4.243  C13 SAS 20 
SAS C14 C14 C 0 1 Y N N 10.996 18.055 7.702  0.432  -0.143 5.609  C14 SAS 21 
SAS C15 C15 C 0 1 Y N N 9.891  17.173 8.034  -0.554 0.709  6.127  C15 SAS 22 
SAS C16 C16 C 0 1 Y N N 8.761  17.095 7.187  -1.490 1.285  5.278  C16 SAS 23 
SAS C17 C17 C 0 1 Y N N 8.693  17.853 5.982  -1.462 1.015  3.928  C17 SAS 24 
SAS C18 C18 C 0 1 N N N 12.216 18.175 8.567  1.430  -0.752 6.508  C18 SAS 25 
SAS O3  O3  O 0 1 N N N 9.837  16.370 9.150  -0.587 0.979  7.455  O3  SAS 26 
SAS O4  O4  O 0 1 N N N 13.096 18.960 8.170  1.402  -0.511 7.699  O4  SAS 27 
SAS O5  O5  O 0 1 N N N 12.368 17.529 9.653  2.374  -1.574 6.009  O5  SAS 28 
SAS H2  H2  H 0 1 N N N 11.850 25.210 -1.274 1.470  2.163  -6.200 H2  SAS 29 
SAS H3  H3  H 0 1 N N N 12.459 27.409 -0.229 3.847  2.344  -5.511 H3  SAS 30 
SAS H4  H4  H 0 1 N N N 10.743 28.772 1.001  4.704  0.797  -3.763 H4  SAS 31 
SAS H5  H5  H 0 1 N N N 8.274  27.963 0.982  3.185  -0.860 -2.768 H5  SAS 32 
SAS HN2 HN2 H 0 1 N N N 8.949  24.484 -2.191 -0.631 1.020  -5.896 HN2 SAS 33 
SAS H7  H7  H 0 1 N N N 12.040 23.053 0.925  -2.963 0.922  -2.914 H7  SAS 34 
SAS H8  H8  H 0 1 N N N 12.212 21.853 3.130  -3.017 1.405  -0.503 H8  SAS 35 
SAS H10 H10 H 0 1 N N N 8.389  19.845 2.268  0.400  -1.128 0.058  H10 SAS 36 
SAS H11 H11 H 0 1 N N N 8.232  21.040 0.089  0.429  -1.602 -2.354 H11 SAS 37 
SAS H13 H13 H 0 1 N N N 11.747 19.472 6.192  1.217  -1.076 3.838  H13 SAS 38 
SAS H16 H16 H 0 1 N N N 7.923  16.435 7.469  -2.246 1.945  5.678  H16 SAS 39 
SAS H17 H17 H 0 1 N N N 7.808  17.763 5.328  -2.195 1.463  3.274  H17 SAS 40 
SAS HO3 HO3 H 0 1 N N N 9.114  15.793 9.367  -1.159 0.313  7.861  HO3 SAS 41 
SAS HO5 HO5 H 0 1 N N N 13.140 17.605 10.200 3.028  -1.973 6.598  HO5 SAS 42 
# 
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 
SAS C1  C2  SING Y N 1  
SAS C1  N1  DOUB Y N 2  
SAS C1  N2  SING N N 3  
SAS C2  C3  DOUB Y N 4  
SAS C2  H2  SING N N 5  
SAS C3  C4  SING Y N 6  
SAS C3  H3  SING N N 7  
SAS C4  C5  DOUB Y N 8  
SAS C4  H4  SING N N 9  
SAS C5  N1  SING Y N 10 
SAS C5  H5  SING N N 11 
SAS N2  S1  SING N N 12 
SAS N2  HN2 SING N N 13 
SAS S1  O1  DOUB N N 14 
SAS S1  O2  DOUB N N 15 
SAS S1  C6  SING N N 16 
SAS C6  C7  DOUB Y N 17 
SAS C6  C11 SING Y N 18 
SAS C7  C8  SING Y N 19 
SAS C7  H7  SING N N 20 
SAS C8  C9  DOUB Y N 21 
SAS C8  H8  SING N N 22 
SAS C9  C10 SING Y N 23 
SAS C9  N3  SING N N 24 
SAS C10 C11 DOUB Y N 25 
SAS C10 H10 SING N N 26 
SAS C11 H11 SING N N 27 
SAS N3  N4  DOUB N E 28 
SAS N4  C12 SING N N 29 
SAS C12 C13 SING Y N 30 
SAS C12 C17 DOUB Y N 31 
SAS C13 C14 DOUB Y N 32 
SAS C13 H13 SING N N 33 
SAS C14 C15 SING Y N 34 
SAS C14 C18 SING N N 35 
SAS C15 C16 DOUB Y N 36 
SAS C15 O3  SING N N 37 
SAS C16 C17 SING Y N 38 
SAS C16 H16 SING N N 39 
SAS C17 H17 SING N N 40 
SAS C18 O4  DOUB N N 41 
SAS C18 O5  SING N N 42 
SAS O3  HO3 SING N N 43 
SAS O5  HO5 SING N N 44 
# 
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 
SAS SMILES           ACDLabs              10.04 O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3                                                                                                    
SAS InChI            InChI                1.02b InChI=1/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+/f/h22,24H 
SAS InChIKey         InChI                1.02b NCEXYHBECQHGNR-VRAPHGCZDS                                                                                                                               
SAS SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3                                                                                                      
SAS SMILES           CACTVS               3.341 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3                                                                                                      
SAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O                                                                                                  
SAS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=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 
SAS "SYSTEMATIC NAME" ACDLabs              10.04 "2-hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid" 
SAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxy-5-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl-benzoic acid"      
# 
