data_U32 # _chem_comp.id U32 _chem_comp.name "4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PNU-230032 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 297.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U32 _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 2BTS _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 U32 O1 O1 O 0 1 N N N 6.510 11.908 30.162 -1.928 -0.317 -4.572 O1 U32 1 U32 O2 O2 O 0 1 N N N 7.307 10.634 28.142 0.353 -1.029 -5.387 O2 U32 2 U32 C2 C2 C 0 1 Y N N 0.321 4.103 29.410 -1.218 -0.409 3.037 C2 U32 3 U32 C3 C3 C 0 1 Y N N -0.305 5.028 28.661 -0.578 -0.146 4.202 C3 U32 4 U32 C4 C4 C 0 1 N N N -1.611 4.670 27.947 -1.093 -0.201 5.617 C4 U32 5 U32 C5 C5 C 0 1 N N N -2.618 5.797 28.137 -0.278 -1.219 6.417 C5 U32 6 U32 C6 C6 C 0 1 N N N -1.532 4.267 26.485 -0.960 1.179 6.262 C6 U32 7 U32 S7 S7 S 0 1 Y N N 0.397 6.560 28.687 1.049 0.277 3.597 S7 U32 8 U32 C8 C8 C 0 1 Y N N 1.615 5.885 29.815 0.721 0.075 1.904 C8 U32 9 U32 N9 N9 N 0 1 Y N N 1.373 4.475 30.018 -0.548 -0.285 1.908 N9 U32 10 U32 N11 N11 N 0 1 N N N 5.221 12.184 27.927 -0.317 1.334 -5.418 N11 U32 11 U32 C13 C13 C 0 1 Y N N 3.978 9.589 28.517 -0.738 0.355 -2.029 C13 U32 12 U32 C14 C14 C 0 1 Y N N 5.131 9.907 29.237 0.100 -0.027 -3.060 C14 U32 13 U32 N90 N90 N 0 1 N N N 2.845 6.529 30.330 1.574 0.247 0.824 N90 U32 14 U32 C16 C16 C 0 1 Y N N 5.484 9.094 30.314 1.427 -0.320 -2.803 C16 U32 15 U32 C17 C17 C 0 1 Y N N 4.712 7.969 30.622 1.920 -0.225 -1.517 C17 U32 16 U32 C18 C18 C 0 1 Y N N 3.542 7.639 29.903 1.079 0.155 -0.479 C18 U32 17 U32 C19 C19 C 0 1 Y N N 3.191 8.464 28.833 -0.252 0.448 -0.740 C19 U32 18 U32 S16 S16 S 0 1 N N N 6.036 11.202 28.857 -0.523 -0.144 -4.704 S16 U32 19 U32 H2 H2 H 0 1 N N N -0.060 3.071 29.493 -2.257 -0.704 3.033 H2 U32 20 U32 H4 H4 H 0 1 N N N -2.028 3.789 28.488 -2.141 -0.500 5.610 H4 U32 21 U32 H5C1 1H5C H 0 0 N N N -3.569 5.536 27.617 -0.651 -1.259 7.440 H5C1 U32 22 U32 H5C2 2H5C H 0 0 N N N -2.214 6.783 27.808 -0.372 -2.203 5.957 H5C2 U32 23 U32 H5C3 3H5C H 0 0 N N N -2.779 6.042 29.213 0.770 -0.920 6.423 H5C3 U32 24 U32 H6C1 1H6C H 0 0 N N N -2.483 4.006 25.965 0.087 1.477 6.269 H6C1 U32 25 U32 H6C2 2H6C H 0 0 N N N -0.811 3.423 26.376 -1.541 1.904 5.692 H6C2 U32 26 U32 H6C3 3H6C H 0 0 N N N -1.008 5.067 25.912 -1.333 1.139 7.286 H6C3 U32 27 U32 H111 1H11 H 0 0 N N N 4.911 11.722 27.072 -0.601 1.474 -6.335 H111 U32 28 U32 H112 2H11 H 0 0 N N N 4.393 12.554 28.393 0.087 2.061 -4.920 H112 U32 29 U32 H13 H13 H 0 1 N N N 3.675 10.237 27.677 -1.774 0.583 -2.233 H13 U32 30 U32 H90 H90 H 0 1 N N N 3.248 6.069 31.146 2.514 0.433 0.974 H90 U32 31 U32 H16 H16 H 0 1 N N N 6.371 9.338 30.922 2.079 -0.619 -3.610 H16 U32 32 U32 H17 H17 H 0 1 N N N 5.028 7.318 31.454 2.957 -0.453 -1.317 H17 U32 33 U32 H19 H19 H 0 1 N N N 2.295 8.234 28.233 -0.908 0.747 0.064 H19 U32 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 U32 O1 S16 DOUB N N 1 U32 O2 S16 DOUB N N 2 U32 C2 C3 DOUB Y N 3 U32 C2 N9 SING Y N 4 U32 C2 H2 SING N N 5 U32 C3 C4 SING N N 6 U32 C3 S7 SING Y N 7 U32 C4 C5 SING N N 8 U32 C4 C6 SING N N 9 U32 C4 H4 SING N N 10 U32 C5 H5C1 SING N N 11 U32 C5 H5C2 SING N N 12 U32 C5 H5C3 SING N N 13 U32 C6 H6C1 SING N N 14 U32 C6 H6C2 SING N N 15 U32 C6 H6C3 SING N N 16 U32 S7 C8 SING Y N 17 U32 C8 N9 DOUB Y N 18 U32 C8 N90 SING N N 19 U32 N11 S16 SING N N 20 U32 N11 H111 SING N N 21 U32 N11 H112 SING N N 22 U32 C13 C14 DOUB Y N 23 U32 C13 C19 SING Y N 24 U32 C13 H13 SING N N 25 U32 C14 C16 SING Y N 26 U32 C14 S16 SING N N 27 U32 N90 C18 SING N N 28 U32 N90 H90 SING N N 29 U32 C16 C17 DOUB Y N 30 U32 C16 H16 SING N N 31 U32 C17 C18 SING Y N 32 U32 C17 H17 SING N N 33 U32 C18 C19 DOUB Y N 34 U32 C19 H19 SING N N 35 # # 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 U32 SMILES ACDLabs 10.04 "O=S(=O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2" U32 SMILES_CANONICAL CACTVS 3.341 "CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1" U32 SMILES CACTVS 3.341 "CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1" U32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1cnc(s1)Nc2ccc(cc2)S(=O)(=O)N" U32 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1cnc(s1)Nc2ccc(cc2)S(=O)(=O)N" U32 InChI InChI 1.03 "InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)" U32 InChIKey InChI 1.03 LPQUJAANWFHCJV-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 U32 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[5-(1-methylethyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide" U32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U32 "Create component" 2005-06-06 RCSB U32 "Modify descriptor" 2011-06-04 RCSB U32 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id U32 _pdbx_chem_comp_synonyms.name PNU-230032 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##