data_A1CK4
# 
_chem_comp.id                                    A1CK4 
_chem_comp.name                                  "(2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 Cl3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-29 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        313.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CK4 
_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        7FW0 
_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 
A1CK4 C11  C1  C  0 1 N N R N N N 5.911 10.825 18.779 2.454  -0.368 0.288  C11  A1CK4 1  
A1CK4 C13  C2  C  0 1 N N N N N N 6.754 11.267 17.593 3.958  -0.128 0.435  C13  A1CK4 2  
A1CK4 C15  C3  C  0 1 N N N N N N 5.944 11.879 16.481 4.217  0.742  1.668  C15  A1CK4 3  
A1CK4 C1   C4  C  0 1 Y N N N N N 5.361 7.049  22.681 -2.771 0.051  0.078  C1   A1CK4 4  
A1CK4 C2   C5  C  0 1 Y N N N N N 4.536 7.671  21.795 -1.796 -0.920 0.232  C2   A1CK4 5  
A1CK4 C3   C6  C  0 1 Y N N N N N 6.328 9.138  21.091 -0.096 0.765  0.070  C3   A1CK4 6  
A1CK4 C4   C7  C  0 1 Y N N N N N 7.142 8.502  22.001 -1.078 1.739  -0.079 C4   A1CK4 7  
A1CK4 C5   C8  C  0 1 Y N N N N N 5.010 8.724  20.995 -0.460 -0.566 0.228  C5   A1CK4 8  
A1CK4 C6   C9  C  0 1 Y N N N N N 6.665 7.464  22.786 -2.411 1.379  -0.079 C6   A1CK4 9  
A1CK4 CL7  CL1 CL 0 0 N N N N N N 4.809 5.757  23.689 -4.448 -0.398 0.076  CL7  A1CK4 10 
A1CK4 CL8  CL2 CL 0 0 N N N N N N 2.929 7.078  21.685 -2.252 -2.583 0.430  CL8  A1CK4 11 
A1CK4 S9   S1  S  0 1 N N N N N N 6.998 10.467 20.121 1.606  1.221  0.071  S9   A1CK4 12 
A1CK4 CL10 CL3 CL 0 0 N N N N N N 8.789 8.955  22.117 -0.627 3.404  -0.276 CL10 A1CK4 13 
A1CK4 C12  C10 C  0 1 N N N N N N 4.923 11.884 19.167 2.200  -1.241 -0.914 C12  A1CK4 14 
A1CK4 C14  C11 C  0 1 N N N N N N 7.565 10.134 17.023 4.675  -1.469 0.598  C14  A1CK4 15 
A1CK4 O16  O1  O  0 1 N N N N N N 4.276 12.490 18.255 1.617  -2.291 -0.785 O16  A1CK4 16 
A1CK4 O17  O2  O  0 1 N N N N N N 4.664 12.083 20.375 2.623  -0.852 -2.127 O17  A1CK4 17 
A1CK4 H1   H1  H  0 1 N N N N N N 5.385 9.890  18.534 2.076  -0.862 1.183  H1   A1CK4 18 
A1CK4 H2   H2  H  0 1 N N N N N N 7.457 12.032 17.954 4.334  0.380  -0.453 H2   A1CK4 19 
A1CK4 H3   H3  H  0 1 N N N N N N 5.344 12.710 16.879 3.842  0.234  2.556  H3   A1CK4 20 
A1CK4 H4   H4  H  0 1 N N N N N N 6.620 12.256 15.700 5.289  0.913  1.773  H4   A1CK4 21 
A1CK4 H5   H5  H  0 1 N N N N N N 5.276 11.117 16.052 3.706  1.697  1.552  H5   A1CK4 22 
A1CK4 H6   H6  H  0 1 N N N N N N 4.343 9.213  20.301 0.301  -1.323 0.348  H6   A1CK4 23 
A1CK4 H7   H7  H  0 1 N N N N N N 7.326 6.977  23.487 -3.174 2.133  -0.203 H7   A1CK4 24 
A1CK4 H8   H8  H  0 1 N N N N N N 8.165 9.673  17.822 4.568  -2.052 -0.317 H8   A1CK4 25 
A1CK4 H9   H9  H  0 1 N N N N N N 6.890 9.381  16.591 5.733  -1.294 0.795  H9   A1CK4 26 
A1CK4 H10  H10 H  0 1 N N N N N N 8.233 10.520 16.239 4.236  -2.018 1.431  H10  A1CK4 27 
A1CK4 H11  H11 H  0 1 N N N N N N 3.958 12.715 20.448 2.437  -1.446 -2.868 H11  A1CK4 28 
# 
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 
A1CK4 C15 C13  SING N N 1  
A1CK4 C14 C13  SING N N 2  
A1CK4 C13 C11  SING N N 3  
A1CK4 O16 C12  DOUB N N 4  
A1CK4 C11 C12  SING N N 5  
A1CK4 C11 S9   SING N N 6  
A1CK4 C12 O17  SING N N 7  
A1CK4 S9  C3   SING N N 8  
A1CK4 C5  C3   DOUB Y N 9  
A1CK4 C5  C2   SING Y N 10 
A1CK4 C3  C4   SING Y N 11 
A1CK4 CL8 C2   SING N N 12 
A1CK4 C2  C1   DOUB Y N 13 
A1CK4 C4  CL10 SING N N 14 
A1CK4 C4  C6   DOUB Y N 15 
A1CK4 C1  C6   SING Y N 16 
A1CK4 C1  CL7  SING N N 17 
A1CK4 C11 H1   SING N N 18 
A1CK4 C13 H2   SING N N 19 
A1CK4 C15 H3   SING N N 20 
A1CK4 C15 H4   SING N N 21 
A1CK4 C15 H5   SING N N 22 
A1CK4 C5  H6   SING N N 23 
A1CK4 C6  H7   SING N N 24 
A1CK4 C14 H8   SING N N 25 
A1CK4 C14 H9   SING N N 26 
A1CK4 C14 H10  SING N N 27 
A1CK4 O17 H11  SING N N 28 
# 
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 
A1CK4 SMILES           ACDLabs              14.52   "Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl"                                                                      
A1CK4 InChI            InChI                1.06    "InChI=1S/C11H11Cl3O2S/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)/t10-/m1/s1" 
A1CK4 InChIKey         InChI                1.06    NZZHJGDJZXXDGX-SNVBAGLBSA-N                                                                              
A1CK4 SMILES_CANONICAL CACTVS               3.385   "CC(C)[C@@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O"                                                                 
A1CK4 SMILES           CACTVS               3.385   "CC(C)[CH](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O"                                                                   
A1CK4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)[C@H](C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl"                                                                  
A1CK4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)C(C(=O)O)Sc1cc(c(cc1Cl)Cl)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 
A1CK4 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid"         
A1CK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-3-methyl-2-[2,4,5-tris(chloranyl)phenyl]sulfanyl-butanoic 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 
A1CK4 "Create component" 2025-07-29 RCSB 
A1CK4 "Initial release"  2025-08-06 RCSB 
# 
