data_NST
# 
_chem_comp.id                                    NST 
_chem_comp.name                                  "3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 N2 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-27 
_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                        328.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NST 
_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        1XGI 
_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 
NST N1  N1  N 0  1 N N N 79.386 4.262 31.113 -0.009 1.138  1.350  N1  NST 1  
NST C2  C2  C 0  1 Y N N 80.640 4.590 31.662 1.162  1.065  0.591  C2  NST 2  
NST C3  C3  C 0  1 Y N N 80.856 4.543 33.092 1.481  2.084  -0.297 C3  NST 3  
NST C4  C4  C 0  1 Y N N 81.700 4.956 30.772 2.011  -0.026 0.727  C4  NST 4  
NST C5  C5  C 0  1 Y N N 82.157 4.873 33.622 2.639  2.008  -1.045 C5  NST 5  
NST C6  C6  C 0  1 Y N N 83.001 5.282 31.292 3.165  -0.098 -0.029 C6  NST 6  
NST C7  C7  C 0  1 Y N N 83.226 5.238 32.723 3.480  0.918  -0.912 C7  NST 7  
NST N2  N2  N 1  1 N N N 84.018 5.623 30.434 4.068  -1.263 0.110  N2  NST 8  
NST S13 S13 S 0  1 N N N 78.255 5.497 30.671 -1.434 1.582  0.632  S13 NST 9  
NST C15 C15 C 0  1 Y N N 78.657 6.353 29.076 -1.823 0.353  -0.569 C15 NST 10 
NST O16 O16 O 0  1 N N N 76.968 4.851 30.513 -1.145 2.763  -0.103 O16 NST 11 
NST O17 O17 O 0  1 N N N 78.173 6.457 31.723 -2.427 1.463  1.641  O17 NST 12 
NST C18 C18 C 0  1 Y N N 78.841 5.761 27.811 -2.092 -0.958 -0.204 C18 NST 13 
NST C19 C19 C 0  1 Y N N 78.835 7.746 28.926 -1.863 0.648  -1.909 C19 NST 14 
NST S20 S20 S 0  1 Y N N 79.137 6.823 26.868 -2.406 -1.722 -1.785 S20 NST 15 
NST C21 C21 C 0  1 N N N 78.746 4.295 27.483 -2.117 -1.557 1.132  C21 NST 16 
NST C22 C22 C 0  1 Y N N 79.130 8.034 27.585 -2.169 -0.335 -2.796 C22 NST 17 
NST O23 O23 O 0  1 N N N 78.475 3.387 28.425 -2.506 -2.838 1.290  O23 NST 18 
NST O24 O24 O 0  1 N N N 78.928 3.928 26.335 -1.786 -0.898 2.100  O24 NST 19 
NST O1  O1  O -1 1 N N N 83.826 5.660 29.224 5.088  -1.325 -0.553 O1  NST 20 
NST O2  O2  O 0  1 N N N 85.126 5.889 30.869 3.791  -2.159 0.887  O2  NST 21 
NST HN1 HN1 H 0  1 N N N 78.918 3.618 31.752 0.013  0.930  2.297  HN1 NST 22 
NST H3  H3  H 0  1 N N N 80.035 4.258 33.772 0.825  2.935  -0.402 H3  NST 23 
NST H4  H4  H 0  1 N N N 81.514 4.986 29.685 1.766  -0.820 1.416  H4  NST 24 
NST H5  H5  H 0  1 N N N 82.333 4.846 34.710 2.888  2.800  -1.736 H5  NST 25 
NST H7  H7  H 0  1 N N N 84.220 5.484 33.131 4.385  0.861  -1.499 H7  NST 26 
NST H19 H19 H 0  1 N N N 78.755 8.494 29.732 -1.658 1.651  -2.253 H19 NST 27 
NST H22 H22 H 0  1 N N N 79.322 9.036 27.167 -2.245 -0.268 -3.872 H22 NST 28 
NST H23 H23 H 0  1 N N N 78.415 2.461 28.218 -2.523 -3.234 2.172  H23 NST 29 
# 
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 
NST N1  C2  SING N N 1  
NST N1  S13 SING N N 2  
NST N1  HN1 SING N N 3  
NST C2  C3  DOUB Y N 4  
NST C2  C4  SING Y N 5  
NST C3  C5  SING Y N 6  
NST C3  H3  SING N N 7  
NST C4  C6  DOUB Y N 8  
NST C4  H4  SING N N 9  
NST C5  C7  DOUB Y N 10 
NST C5  H5  SING N N 11 
NST C6  C7  SING Y N 12 
NST C6  N2  SING N N 13 
NST C7  H7  SING N N 14 
NST N2  O1  SING N N 15 
NST N2  O2  DOUB N N 16 
NST S13 C15 SING N N 17 
NST S13 O16 DOUB N N 18 
NST S13 O17 DOUB N N 19 
NST C15 C18 DOUB Y N 20 
NST C15 C19 SING Y N 21 
NST C18 S20 SING Y N 22 
NST C18 C21 SING N N 23 
NST C19 C22 DOUB Y N 24 
NST C19 H19 SING N N 25 
NST S20 C22 SING Y N 26 
NST C21 O23 SING N N 27 
NST C21 O24 DOUB N N 28 
NST C22 H22 SING N N 29 
NST O23 H23 SING N N 30 
# 
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 
NST SMILES           ACDLabs              10.04 O=C(O)c1sccc1S(=O)(=O)Nc2cccc([N+]([O-])=O)c2                                                             
NST InChI            InChI                1.02b InChI=1/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)/f/h14H 
NST InChIKey         InChI                1.02b CITCNTPVKZFUAJ-YHMJCDSICU                                                                                 
NST SMILES_CANONICAL CACTVS               3.341 OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O                                                           
NST SMILES           CACTVS               3.341 OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O                                                           
NST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O                                                           
NST SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=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 
NST "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid" 
NST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid" 
# 
