data_IWI
# 
_chem_comp.id                                    IWI 
_chem_comp.name                                  "2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 Cl N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-05 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        253.705 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IWI 
_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        7FVY 
_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 
IWI C01  C1  C  0 1 Y N N 7.784 7.348  17.813 -3.017 0.926  -0.662 C01  IWI 1  
IWI C02  C2  C  0 1 Y N N 6.829 8.165  17.132 -2.710 -0.243 -0.054 C02  IWI 2  
IWI N03  N1  N  0 1 Y N N 6.202 9.075  18.109 -1.611 -0.182 0.702  N03  IWI 3  
IWI C04  C3  C  0 1 Y N N 6.832 8.883  19.366 -1.020 0.960  0.739  C04  IWI 4  
IWI C06  C4  C  0 1 N N N 6.482 8.249  15.733 -3.511 -1.467 -0.212 C06  IWI 5  
IWI O08  O1  O  0 1 N N N 5.788 9.238  15.366 -3.146 -2.598 0.423  O08  IWI 6  
IWI C10  C5  C  0 1 Y N N 5.710 8.682  21.329 1.440  0.978  0.669  C10  IWI 7  
IWI C11  C6  C  0 1 Y N N 4.530 7.978  21.154 1.975  1.982  -0.116 C11  IWI 8  
IWI C13  C7  C  0 1 Y N N 5.030 6.895  23.198 3.664  0.477  -0.897 C13  IWI 9  
IWI C15  C8  C  0 1 Y N N 6.534 8.490  22.292 2.017  -0.279 0.671  C15  IWI 10 
IWI S05  S1  S  0 1 Y N N 7.959 7.640  19.326 -1.850 2.097  -0.227 S05  IWI 11 
IWI O07  O2  O  0 1 N N N 6.840 7.351  14.959 -4.503 -1.457 -0.915 O07  IWI 12 
IWI C09  C9  C  0 1 N N N 6.365 9.675  20.543 0.232  1.253  1.526  C09  IWI 13 
IWI C12  C10 C  0 1 Y N N 4.164 7.050  22.121 3.086  1.732  -0.899 C12  IWI 14 
IWI C14  C11 C  0 1 Y N N 6.167 7.630  23.181 3.130  -0.530 -0.112 C14  IWI 15 
IWI CL16 CL1 CL 0 0 N N N 7.448 7.739  24.192 3.855  -2.107 -0.110 CL16 IWI 16 
IWI H17  H1  H  0 1 N N N 8.347 6.578  17.307 -3.859 1.092  -1.317 H17  IWI 17 
IWI H1   H2  H  0 1 N N N 5.602 9.168  14.437 -3.704 -3.376 0.289  H1   IWI 18 
IWI H21  H3  H  0 1 N N N 3.909 8.146  20.286 1.524  2.964  -0.117 H21  IWI 19 
IWI H23  H4  H  0 1 N N N 4.806 6.220  24.010 4.533  0.281  -1.508 H23  IWI 20 
IWI H24  H5  H  0 1 N N N 7.476 9.015  22.355 1.600  -1.064 1.284  H24  IWI 21 
IWI H19  H6  H  0 1 N N N 7.212 10.120 21.086 0.233  2.300  1.830  H19  IWI 22 
IWI H20  H7  H  0 1 N N N 5.667 10.468 20.239 0.262  0.618  2.411  H20  IWI 23 
IWI H22  H8  H  0 1 N N N 3.252 6.477  22.040 3.503  2.517  -1.512 H22  IWI 24 
# 
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 
IWI C01 C02  DOUB Y N 1  
IWI C02 N03  SING Y N 2  
IWI N03 C04  DOUB Y N 3  
IWI C01 S05  SING Y N 4  
IWI C04 S05  SING Y N 5  
IWI C02 C06  SING N N 6  
IWI C06 O07  DOUB N N 7  
IWI C06 O08  SING N N 8  
IWI C04 C09  SING N N 9  
IWI C09 C10  SING N N 10 
IWI C10 C11  DOUB Y N 11 
IWI C11 C12  SING Y N 12 
IWI C12 C13  DOUB Y N 13 
IWI C13 C14  SING Y N 14 
IWI C10 C15  SING Y N 15 
IWI C14 C15  DOUB Y N 16 
IWI C14 CL16 SING N N 17 
IWI C01 H17  SING N N 18 
IWI O08 H1   SING N N 19 
IWI C11 H21  SING N N 20 
IWI C13 H23  SING N N 21 
IWI C15 H24  SING N N 22 
IWI C09 H19  SING N N 23 
IWI C09 H20  SING N N 24 
IWI C12 H22  SING N N 25 
# 
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 
IWI SMILES           ACDLabs              12.01 "O=C(O)c1csc(Cc2cc(Cl)ccc2)n1"                                                            
IWI InChI            InChI                1.06  "InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)" 
IWI InChIKey         InChI                1.06  ZBNUTHSDOUCIJZ-UHFFFAOYSA-N                                                               
IWI SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1csc(Cc2cccc(Cl)c2)n1"                                                            
IWI SMILES           CACTVS               3.385 "OC(=O)c1csc(Cc2cccc(Cl)c2)n1"                                                            
IWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)Cc2nc(cs2)C(=O)O"                                                          
IWI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)Cc2nc(cs2)C(=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 
IWI "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid" 
IWI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-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 
IWI "Create component" 2023-05-05 RCSB 
IWI "Initial release"  2023-06-14 RCSB 
# 
