data_K0U
# 
_chem_comp.id                                    K0U 
_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                     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                        313.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K0U 
_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 
# 
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 
K0U C11  C1  C  0 1 N N R 6.083  6.329 17.404 2.442  -0.396 -0.252 C11  K0U 1  
K0U C13  C2  C  0 1 N N N 7.508  6.023 17.749 3.927  -0.171 -0.544 C13  K0U 2  
K0U C15  C3  C  0 1 N N N 7.955  6.762 19.012 4.643  -1.522 -0.614 C15  K0U 3  
K0U C1   C4  C  0 1 Y N N 0.846  7.370 17.837 -2.783 0.034  -0.060 C1   K0U 4  
K0U C2   C5  C  0 1 Y N N 1.999  8.095 17.508 -1.813 -0.935 -0.252 C2   K0U 5  
K0U C3   C6  C  0 1 Y N N 3.371  6.193 18.199 -0.109 0.749  -0.126 C3   K0U 6  
K0U C4   C7  C  0 1 Y N N 2.239  5.547 18.606 -1.085 1.720  0.067  C4   K0U 7  
K0U C5   C8  C  0 1 Y N N 3.280  7.494 17.683 -0.477 -0.581 -0.286 C5   K0U 8  
K0U C6   C9  C  0 1 Y N N 1.014  6.096 18.372 -2.419 1.360  0.100  C6   K0U 9  
K0U CL7  CL1 CL 0 0 N N N -0.771 7.914 17.550 -4.460 -0.414 -0.025 CL7  K0U 10 
K0U CL8  CL2 CL 0 0 N N N 1.985  9.706 16.878 -2.275 -2.597 -0.452 CL8  K0U 11 
K0U S9   S1  S  0 1 N N N 4.945  5.498 18.496 1.593  1.204  -0.169 S9   K0U 12 
K0U CL10 CL3 CL 0 0 N N N 2.325  3.993 19.336 -0.629 3.383  0.268  CL10 K0U 13 
K0U C12  C10 C  0 1 N N N 5.815  6.004 15.979 2.293  -1.113 1.066  C12  K0U 14 
K0U C14  C11 C  0 1 N N N 8.392  6.279 16.573 4.078  0.556  -1.882 C14  K0U 15 
K0U O16  O1  O  0 1 N N N 5.781  4.775 15.572 1.688  -2.158 1.120  O16  K0U 16 
K0U O17  O2  O  0 1 N N N 5.558  6.999 15.207 2.831  -0.590 2.179  O17  K0U 17 
K0U H20  H1  H  0 1 N N N 5.908  7.404 17.560 2.003  -1.000 -1.046 H20  K0U 18 
K0U H21  H2  H  0 1 N N N 7.565  4.947 17.972 4.366  0.432  0.250  H21  K0U 19 
K0U H25  H3  H  0 1 N N N 9.003  6.512 19.232 4.204  -2.126 -1.408 H25  K0U 20 
K0U H27  H4  H  0 1 N N N 7.862  7.847 18.854 5.701  -1.362 -0.823 H27  K0U 21 
K0U H26  H5  H  0 1 N N N 7.321  6.459 19.858 4.535  -2.040 0.339  H26  K0U 22 
K0U H18  H9  H  0 1 N N N 4.175  8.038 17.420 0.279  -1.337 -0.436 H18  K0U 23 
K0U H19  H10 H  0 1 N N N 0.135  5.517 18.612 -3.178 2.113  0.250  H19  K0U 24 
K0U H23  H14 H  0 1 N N N 9.434  6.050 16.840 3.568  1.518  -1.832 H23  K0U 25 
K0U H22  H15 H  0 1 N N N 8.080  5.640 15.734 5.136  0.716  -2.090 H22  K0U 26 
K0U H24  H16 H  0 1 N N N 8.313  7.336 16.278 3.639  -0.048 -2.676 H24  K0U 27 
K0U H7   H17 H  0 1 N N N 5.352  6.680 14.336 2.709  -1.086 3.000  H7   K0U 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 
K0U C1   C2  DOUB Y N 1  
K0U C3   C4  SING Y N 2  
K0U C2   C5  SING Y N 3  
K0U C3   C5  DOUB Y N 4  
K0U C1   C6  SING Y N 5  
K0U C4   C6  DOUB Y N 6  
K0U C3   S9  SING N N 7  
K0U S9   C11 SING N N 8  
K0U C11  C12 SING N N 9  
K0U C11  C13 SING N N 10 
K0U C13  C14 SING N N 11 
K0U C13  C15 SING N N 12 
K0U C12  O16 DOUB N N 13 
K0U C12  O17 SING N N 14 
K0U C11  H20 SING N N 15 
K0U C13  H21 SING N N 16 
K0U C15  H25 SING N N 17 
K0U C15  H27 SING N N 18 
K0U C15  H26 SING N N 19 
K0U C5   H18 SING N N 20 
K0U C6   H19 SING N N 21 
K0U C14  H23 SING N N 22 
K0U C14  H22 SING N N 23 
K0U C14  H24 SING N N 24 
K0U O17  H7  SING N N 25 
K0U CL8  C2  SING N N 26 
K0U CL10 C4  SING N N 27 
K0U CL7  C1  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 
K0U SMILES           ACDLabs              12.01 "Clc1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl"                                                                      
K0U 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" 
K0U InChIKey         InChI                1.06  NZZHJGDJZXXDGX-SNVBAGLBSA-N                                                                              
K0U SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O"                                                                 
K0U SMILES           CACTVS               3.385 "CC(C)[CH](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O"                                                                   
K0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl"                                                                 
K0U SMILES           "OpenEye OEToolkits" 2.0.7 "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 
K0U "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid"         
K0U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-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 
K0U "Create component" 2023-05-05 RCSB 
K0U "Initial release"  2023-06-14 RCSB 
# 
