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                    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                        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 InChI            InChI                1.02b InChI=1/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)/f/h15H,13H2 
U32 InChIKey         InChI                1.02b LPQUJAANWFHCJV-QZINJFTLCV                                                                                                 
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                                                                                       
# 
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     
# 
