data_TBW
# 
_chem_comp.id                                    TBW 
_chem_comp.name                                  "3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-21 
_chem_comp.pdbx_modified_date                    2022-12-09 
_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                        312.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TBW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8DRB 
_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 
TBW C10 C1  C 0 1 N N N 29.866 8.546  13.804 -1.304 -0.093 -0.001 C10 TBW 1  
TBW C13 C2  C 0 1 N N N 29.204 10.853 14.423 -3.664 -0.852 0.002  C13 TBW 2  
TBW C15 C3  C 0 1 Y N N 27.494 9.976  16.137 -5.758 -0.185 -1.197 C15 TBW 3  
TBW C17 C4  C 0 1 Y N N 25.242 9.401  15.516 -7.734 0.445  -0.002 C17 TBW 4  
TBW N01 N1  N 0 1 N N N 29.434 0.960  13.276 5.677  -1.606 -0.004 N01 TBW 5  
TBW S02 S1  S 0 1 N N N 28.166 2.116  13.109 5.192  -0.023 -0.001 S02 TBW 6  
TBW O03 O1  O 0 1 N N N 27.526 1.899  11.812 5.595  0.518  1.250  O03 TBW 7  
TBW O04 O2  O 0 1 N N N 27.070 2.012  14.083 5.595  0.523  -1.249 O04 TBW 8  
TBW C05 C5  C 0 1 Y N N 28.653 3.842  13.392 3.430  -0.017 -0.001 C05 TBW 9  
TBW N06 N2  N 0 1 Y N N 28.210 4.873  12.709 2.662  -1.060 0.002  N06 TBW 10 
TBW N07 N3  N 0 1 Y N N 28.638 6.096  13.068 1.418  -0.846 0.002  N07 TBW 11 
TBW C08 C6  C 0 1 Y N N 29.491 6.119  14.064 1.019  0.390  -0.002 C08 TBW 12 
TBW N09 N4  N 0 1 N N N 30.085 7.335  14.592 -0.306 0.814  -0.004 N09 TBW 13 
TBW O11 O3  O 0 1 N N N 29.227 8.519  12.797 -1.046 -1.278 0.008  O11 TBW 14 
TBW C12 C7  C 0 1 N N N 30.389 9.882  14.285 -2.739 0.367  -0.002 C12 TBW 15 
TBW C14 C8  C 0 1 Y N N 27.793 10.317 14.810 -5.100 -0.392 0.001  C14 TBW 16 
TBW C16 C9  C 0 1 Y N N 26.225 9.523  16.495 -7.075 0.236  -1.198 C16 TBW 17 
TBW C18 C10 C 0 1 Y N N 25.520 9.750  14.189 -7.074 0.243  1.196  C18 TBW 18 
TBW C19 C11 C 0 1 Y N N 26.785 10.221 13.846 -5.758 -0.179 1.197  C19 TBW 19 
TBW S20 S2  S 0 1 Y N N 29.673 4.506  14.603 2.394  1.411  0.002  S20 TBW 20 
TBW H1  H1  H 0 1 N N N 29.485 11.588 15.191 -3.475 -1.454 -0.887 H1  TBW 21 
TBW H2  H2  H 0 1 N N N 29.095 11.360 13.453 -3.475 -1.449 0.893  H2  TBW 22 
TBW H3  H3  H 0 1 N N N 28.259 10.066 16.894 -5.242 -0.348 -2.132 H3  TBW 23 
TBW H4  H4  H 0 1 N N N 24.261 9.036  15.782 -8.763 0.774  -0.002 H4  TBW 24 
TBW H5  H5  H 0 1 N N N 29.888 1.088  14.158 5.015  -2.316 -0.006 H5  TBW 25 
TBW H6  H6  H 0 1 N N N 29.052 0.037  13.229 6.622  -1.824 -0.004 H6  TBW 26 
TBW H7  H7  H 0 1 N N N 30.611 7.343  15.442 -0.512 1.762  -0.006 H7  TBW 27 
TBW H8  H8  H 0 1 N N N 30.881 9.758  15.261 -2.928 0.969  0.886  H8  TBW 28 
TBW H9  H9  H 0 1 N N N 31.112 10.280 13.558 -2.928 0.964  -0.894 H9  TBW 29 
TBW H10 H10 H 0 1 N N N 26.006 9.269  17.522 -7.587 0.403  -2.134 H10 TBW 30 
TBW H11 H11 H 0 1 N N N 24.755 9.654  13.433 -7.590 0.406  2.131  H11 TBW 31 
TBW H12 H12 H 0 1 N N N 26.989 10.515 12.827 -5.242 -0.336 2.133  H12 TBW 32 
# 
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 
TBW O03 S02 DOUB N N 1  
TBW N06 N07 SING Y N 2  
TBW N06 C05 DOUB Y N 3  
TBW O11 C10 DOUB N N 4  
TBW N07 C08 DOUB Y N 5  
TBW S02 N01 SING N N 6  
TBW S02 C05 SING N N 7  
TBW S02 O04 DOUB N N 8  
TBW C05 S20 SING Y N 9  
TBW C10 C12 SING N N 10 
TBW C10 N09 SING N N 11 
TBW C19 C18 DOUB Y N 12 
TBW C19 C14 SING Y N 13 
TBW C08 N09 SING N N 14 
TBW C08 S20 SING Y N 15 
TBW C18 C17 SING Y N 16 
TBW C12 C13 SING N N 17 
TBW C13 C14 SING N N 18 
TBW C14 C15 DOUB Y N 19 
TBW C17 C16 DOUB Y N 20 
TBW C15 C16 SING Y N 21 
TBW C13 H1  SING N N 22 
TBW C13 H2  SING N N 23 
TBW C15 H3  SING N N 24 
TBW C17 H4  SING N N 25 
TBW N01 H5  SING N N 26 
TBW N01 H6  SING N N 27 
TBW N09 H7  SING N N 28 
TBW C12 H8  SING N N 29 
TBW C12 H9  SING N N 30 
TBW C16 H10 SING N N 31 
TBW C18 H11 SING N N 32 
TBW C19 H12 SING N N 33 
# 
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 
TBW SMILES           ACDLabs              12.01 "O=S(N)(=O)c1nnc(NC(=O)CCc2ccccc2)s1"                                                                                  
TBW InChI            InChI                1.06  "InChI=1S/C11H12N4O3S2/c12-20(17,18)11-15-14-10(19-11)13-9(16)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,17,18)(H,13,14,16)" 
TBW InChIKey         InChI                1.06  WHDSEJCOQPMZNM-UHFFFAOYSA-N                                                                                            
TBW SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1sc(NC(=O)CCc2ccccc2)nn1"                                                                                
TBW SMILES           CACTVS               3.385 "N[S](=O)(=O)c1sc(NC(=O)CCc2ccccc2)nn1"                                                                                
TBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC(=O)Nc2nnc(s2)S(=O)(=O)N"                                                                                
TBW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC(=O)Nc2nnc(s2)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 
TBW "SYSTEMATIC NAME" ACDLabs              12.01 "3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide"    
TBW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-phenyl-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TBW "Create component" 2022-07-21 RCSB 
TBW "Initial release"  2022-12-14 RCSB 
# 
