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 2011-06-04 _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 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" HTC InChI InChI 1.03 "InChI=1S/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)" HTC InChIKey InChI 1.03 RDPXXOOKKRIKFN-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HTC "Create component" 2004-09-27 RCSB HTC "Modify descriptor" 2011-06-04 RCSB #