data_HTC
# 
_chem_comp.id                                    HTC 
_chem_comp.name                                  "3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 N O7 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                        343.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTC 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1XGJ 
_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 
HTC N1  N1  N 0 1 N N N -2.041 4.063 74.769 -0.211 -1.626 -0.078 N1  HTC 1  
HTC S13 S13 S 0 1 N N N -3.197 5.327 74.368 -1.331 -1.146 -1.198 S13 HTC 2  
HTC O17 O17 O 0 1 N N N -3.179 6.304 75.398 -0.608 -0.942 -2.405 O17 HTC 3  
HTC O16 O16 O 0 1 N N N -4.494 4.710 74.277 -2.437 -2.024 -1.040 O16 HTC 4  
HTC C15 C15 C 0 1 Y N N -2.857 6.154 72.770 -1.912 0.446  -0.714 C15 HTC 5  
HTC C19 C19 C 0 1 Y N N -2.638 7.524 72.613 -1.714 1.551  -1.504 C19 HTC 6  
HTC C22 C22 C 0 1 Y N N -2.416 7.794 71.255 -2.180 2.757  -1.086 C22 HTC 7  
HTC S20 S20 S 0 1 Y N N -2.493 6.591 70.543 -2.927 2.388  0.434  S20 HTC 8  
HTC C18 C18 C 0 1 Y N N -2.773 5.545 71.504 -2.599 0.635  0.476  C18 HTC 9  
HTC C21 C21 C 0 1 N N N -2.943 4.059 71.197 -2.956 -0.347 1.501  C21 HTC 10 
HTC O24 O24 O 0 1 N N N -2.836 3.658 70.014 -2.551 -1.490 1.415  O24 HTC 11 
HTC O23 O23 O 0 1 N N N -3.206 3.170 72.178 -3.735 0.017  2.541  O23 HTC 12 
HTC C2  C2  C 0 1 Y N N -0.751 4.399 75.251 1.007  -0.958 0.020  C2  HTC 13 
HTC C4  C4  C 0 1 Y N N -0.484 4.306 76.658 2.168  -1.667 0.334  C4  HTC 14 
HTC C6  C6  C 0 1 Y N N 0.788  4.635 77.179 3.377  -1.007 0.425  C6  HTC 15 
HTC C7  C7  C 0 1 Y N N 1.834  5.066 76.288 3.433  0.375  0.213  C7  HTC 16 
HTC C5  C5  C 0 1 Y N N 1.585  5.160 74.862 2.266  1.081  -0.095 C5  HTC 17 
HTC C3  C3  C 0 1 Y N N 0.286  4.826 74.337 1.064  0.416  -0.191 C3  HTC 18 
HTC O1  O1  O 0 1 N N N -1.471 3.895 77.503 2.110  -3.010 0.539  O1  HTC 19 
HTC C   C   C 0 1 N N N 3.199  5.422 76.862 4.721  1.085  0.315  C   HTC 20 
HTC O   O   O 0 1 N N N 4.180  5.817 76.055 4.774  2.416  0.110  O   HTC 21 
HTC O25 O25 O 0 1 N N N 3.403  5.348 78.084 5.734  0.471  0.583  O25 HTC 22 
HTC HN1 HN1 H 0 1 N N N -1.931 3.458 73.954 -0.403 -2.372 0.511  HN1 HTC 23 
HTC H19 H19 H 0 1 N N N -2.640 8.269 73.426 -1.189 1.464  -2.444 H19 HTC 24 
HTC H22 H22 H 0 1 N N N -2.214 8.787 70.819 -2.104 3.714  -1.581 H22 HTC 25 
HTC H24 H24 H 0 1 N N N -2.941 2.733 69.823 ?      ?      ?      H24 HTC 26 
HTC H6  H6  H 0 1 N N N 0.961  4.556 78.265 4.276  -1.555 0.664  H6  HTC 27 
HTC H5  H5  H 0 1 N N N 2.384  5.486 74.175 2.308  2.147  -0.259 H5  HTC 28 
HTC H3  H3  H 0 1 N N N 0.088  4.896 73.254 0.164  0.962  -0.430 H3  HTC 29 
HTC HO1 HO1 H 0 1 N N N -1.294 3.833 78.434 1.951  -3.142 1.484  HO1 HTC 30 
HTC HO  HO  H 0 1 N N N 5.031  6.039 76.413 5.618  2.882  0.177  HO  HTC 31 
# 
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 
HTC N1  S13 SING N N 1  
HTC N1  C2  SING N N 2  
HTC N1  HN1 SING N N 3  
HTC S13 O17 DOUB N N 4  
HTC S13 O16 DOUB N N 5  
HTC S13 C15 SING N N 6  
HTC C15 C19 SING Y N 7  
HTC C15 C18 DOUB Y N 8  
HTC C19 C22 DOUB Y N 9  
HTC C19 H19 SING N N 10 
HTC C22 S20 SING Y N 11 
HTC C22 H22 SING N N 12 
HTC S20 C18 SING Y N 13 
HTC C18 C21 SING N N 14 
HTC C21 O24 SING N N 15 
HTC C21 O23 DOUB N N 16 
HTC O24 H24 SING N N 17 
HTC C2  C4  DOUB Y N 18 
HTC C2  C3  SING Y N 19 
HTC C4  C6  SING Y N 20 
HTC C4  O1  SING N N 21 
HTC C6  C7  DOUB Y N 22 
HTC C6  H6  SING N N 23 
HTC C7  C5  SING Y N 24 
HTC C7  C   SING N N 25 
HTC C5  C3  DOUB Y N 26 
HTC C5  H5  SING N N 27 
HTC C3  H3  SING N N 28 
HTC O1  HO1 SING N N 29 
HTC C   O   SING N N 30 
HTC C   O25 DOUB N N 31 
HTC O   HO  SING N N 32 
# 
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 
HTC SMILES           ACDLabs              10.04 O=C(O)c1sccc1S(=O)(=O)Nc2ccc(C(=O)O)cc2O                                                                                  
HTC InChI            InChI                1.02b InChI=1/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)/f/h15,17H 
HTC InChIKey         InChI                1.02b RDPXXOOKKRIKFN-KJQBJTEXCS                                                                                                 
HTC SMILES_CANONICAL CACTVS               3.341 OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O)=O                                                                                
HTC SMILES           CACTVS               3.341 OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O)=O                                                                                
HTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)O)NS(=O)(=O)c2ccsc2C(=O)O                                                                                
HTC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)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 
HTC "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid"  
HTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(4-carboxy-2-hydroxy-phenyl)sulfamoyl]thiophene-2-carboxylic acid" 
# 
