data_A1ATJ
# 
_chem_comp.id                                    A1ATJ 
_chem_comp.name                                  "4-[(4R,7P)-7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H11 Cl N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-29 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        354.810 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATJ 
_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        9C17 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1ATJ C10  C1  C  0 1 Y N N N N N 12.401 17.044 12.439 1.805  -0.152 -0.004 C10  A1ATJ 1  
A1ATJ C13  C2  C  0 1 Y N N N N N 14.623 19.251 10.347 5.527  0.361  -0.007 C13  A1ATJ 2  
A1ATJ C15  C3  C  0 1 Y N N N N N 14.650 17.031 9.372  4.459  2.509  -0.064 C15  A1ATJ 3  
A1ATJ C20  C4  C  0 1 Y N N N N N 9.199  14.821 12.748 0.737  -3.971 0.096  C20  A1ATJ 4  
A1ATJ C21  C5  C  0 1 Y N N N N N 9.586  15.438 13.933 -0.184 -3.022 0.074  C21  A1ATJ 5  
A1ATJ C24  C6  C  0 1 Y N N N N N 11.495 18.770 17.878 -4.044 -0.893 -0.287 C24  A1ATJ 6  
A1ATJ C02  C7  C  0 1 N N N N N N 10.488 18.296 20.164 -5.940 0.694  -0.015 C02  A1ATJ 7  
A1ATJ C04  C8  C  0 1 Y N N N N N 10.754 17.915 18.694 -4.496 0.402  -0.011 C04  A1ATJ 8  
A1ATJ C05  C9  C  0 1 Y N N N N N 10.269 16.734 18.130 -3.577 1.419  0.270  C05  A1ATJ 9  
A1ATJ C06  C10 C  0 1 Y N N N N N 10.517 16.419 16.781 -2.240 1.149  0.275  C06  A1ATJ 10 
A1ATJ C07  C11 C  0 1 Y N N N N N 11.286 17.281 15.981 -1.787 -0.147 -0.002 C07  A1ATJ 11 
A1ATJ C08  C12 C  0 1 Y N N N N N 11.549 17.027 14.579 -0.343 -0.439 0.003  C08  A1ATJ 12 
A1ATJ C11  C13 C  0 1 Y N N N N N 13.317 17.449 11.395 3.130  0.508  -0.019 C11  A1ATJ 13 
A1ATJ C12  C14 C  0 1 Y N N N N N 13.759 18.795 11.341 4.295  -0.259 0.008  C12  A1ATJ 14 
A1ATJ C14  C15 C  0 1 Y N N N N N 15.068 18.364 9.366  5.610  1.742  -0.042 C14  A1ATJ 15 
A1ATJ C16  C16 C  0 1 Y N N N N N 13.786 16.607 10.374 3.220  1.901  -0.050 C16  A1ATJ 16 
A1ATJ C18  C17 C  0 1 Y N N N N N 11.275 16.230 12.425 1.569  -1.513 0.032  C18  A1ATJ 17 
A1ATJ C23  C18 C  0 1 Y N N N N N 11.757 18.475 16.540 -2.706 -1.164 -0.283 C23  A1ATJ 18 
A1ATJ N09  N1  N  0 1 Y N N N N N 12.527 17.531 13.768 0.613  0.462  -0.017 N09  A1ATJ 19 
A1ATJ N22  N2  N  0 1 Y N N N N N 10.760 16.205 13.708 0.218  -1.708 0.040  N22  A1ATJ 20 
A1ATJ O01  O1  O  0 1 N N N N N N 9.670  17.619 20.828 -6.377 1.941  0.251  O01  A1ATJ 21 
A1ATJ O03  O2  O  0 1 N N N N N N 11.102 19.294 20.567 -6.738 -0.189 -0.259 O03  A1ATJ 22 
A1ATJ S19  S1  S  0 1 Y N N N N N 10.259 15.234 11.433 2.294  -3.124 0.071  S19  A1ATJ 23 
A1ATJ CL17 CL1 CL 0 0 N N N N N N 13.272 14.941 10.361 1.776  2.865  -0.069 CL17 A1ATJ 24 
A1ATJ H131 H1  H  0 0 N N N N N N 14.945 20.282 10.336 6.429  -0.232 0.015  H131 A1ATJ 25 
A1ATJ H151 H2  H  0 0 N N N N N N 14.992 16.343 8.613  4.530  3.587  -0.091 H151 A1ATJ 26 
A1ATJ H201 H3  H  0 0 N N N N N N 8.345  14.166 12.656 0.575  -5.038 0.124  H201 A1ATJ 27 
A1ATJ H211 H4  H  0 0 N N N N N N 9.073  15.348 14.879 -1.234 -3.276 0.082  H211 A1ATJ 28 
A1ATJ H241 H5  H  0 0 N N N N N N 11.878 19.690 18.295 -4.753 -1.679 -0.500 H241 A1ATJ 29 
A1ATJ H051 H6  H  0 0 N N N N N N 9.694  16.051 18.738 -3.927 2.419  0.483  H051 A1ATJ 30 
A1ATJ H061 H7  H  0 0 N N N N N N 10.114 15.510 16.359 -1.531 1.934  0.491  H061 A1ATJ 31 
A1ATJ H121 H8  H  0 0 N N N N N N 13.415 19.489 12.094 4.232  -1.337 0.040  H121 A1ATJ 32 
A1ATJ H141 H9  H  0 0 N N N N N N 15.741 18.711 8.596  6.577  2.222  -0.053 H141 A1ATJ 33 
A1ATJ H231 H10 H  0 0 N N N N N N 12.323 19.168 15.935 -2.357 -2.164 -0.492 H231 A1ATJ 34 
A1ATJ H1   H11 H  0 1 N N N N N N 9.587  17.988 21.700 -7.333 2.085  0.236  H1   A1ATJ 35 
# 
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 
A1ATJ C02  O01  SING N N 1  
A1ATJ O03  C02  DOUB N N 2  
A1ATJ C04  C02  SING N N 3  
A1ATJ C05  C04  DOUB Y N 4  
A1ATJ C06  C05  SING Y N 5  
A1ATJ C07  C06  DOUB Y N 6  
A1ATJ N09  C08  DOUB Y N 7  
A1ATJ C10  N09  SING Y N 8  
A1ATJ C12  C11  DOUB Y N 9  
A1ATJ C13  C12  SING Y N 10 
A1ATJ C14  C13  DOUB Y N 11 
A1ATJ C15  C14  SING Y N 12 
A1ATJ C16  C15  DOUB Y N 13 
A1ATJ CL17 C16  SING N N 14 
A1ATJ C11  C10  SING N N 15 
A1ATJ C18  C10  DOUB Y N 16 
A1ATJ S19  C18  SING Y N 17 
A1ATJ C20  S19  SING Y N 18 
A1ATJ C21  C20  DOUB Y N 19 
A1ATJ N22  C21  SING Y N 20 
A1ATJ C08  C07  SING N N 21 
A1ATJ C23  C07  SING Y N 22 
A1ATJ C24  C23  DOUB Y N 23 
A1ATJ C04  C24  SING Y N 24 
A1ATJ C08  N22  SING Y N 25 
A1ATJ C11  C16  SING Y N 26 
A1ATJ C18  N22  SING Y N 27 
A1ATJ C13  H131 SING N N 28 
A1ATJ C15  H151 SING N N 29 
A1ATJ C20  H201 SING N N 30 
A1ATJ C21  H211 SING N N 31 
A1ATJ C24  H241 SING N N 32 
A1ATJ C05  H051 SING N N 33 
A1ATJ C06  H061 SING N N 34 
A1ATJ C12  H121 SING N N 35 
A1ATJ C14  H141 SING N N 36 
A1ATJ C23  H231 SING N N 37 
A1ATJ O01  H1   SING N N 38 
# 
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 
A1ATJ SMILES           ACDLabs              12.01 "O=C(O)c1ccc(cc1)c1nc(c2sccn21)c1ccccc1Cl"                                                                            
A1ATJ InChI            InChI                1.06  "InChI=1S/C18H11ClN2O2S/c19-14-4-2-1-3-13(14)15-17-21(9-10-24-17)16(20-15)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)" 
A1ATJ InChIKey         InChI                1.06  UZPLHTCMPRDETI-UHFFFAOYSA-N                                                                                           
A1ATJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)c2nc(c3sccn23)c4ccccc4Cl"                                                                            
A1ATJ SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)c2nc(c3sccn23)c4ccccc4Cl"                                                                            
A1ATJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2c3n(ccs3)c(n2)c4ccc(cc4)C(=O)O)Cl"                                                                      
A1ATJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2c3n(ccs3)c(n2)c4ccc(cc4)C(=O)O)Cl"                                                                      
# 
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 
A1ATJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(4R,7P)-7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic acid" 
A1ATJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic 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 
A1ATJ "Create component" 2024-05-29 RCSB 
A1ATJ "Initial release"  2025-04-23 RCSB 
# 
