data_A1CKN
# 
_chem_comp.id                                    A1CKN 
_chem_comp.name                                  "(2R)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 Cl O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-25 
_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                        380.952 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKN 
_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        7FYL 
_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 
A1CKN C10  C1  C  0 1 Y N N N N N 1.802  4.978  19.202 -6.520 -2.490 -0.284 C10  A1CKN 1  
A1CKN C11  C2  C  0 1 N N N N N N 7.757  8.747  17.718 -0.377 1.138  -0.209 C11  A1CKN 2  
A1CKN O12  O1  O  0 1 N N N N N N 6.585  5.892  14.474 -4.782 2.195  -1.359 O12  A1CKN 3  
A1CKN C15  C3  C  0 1 N N N N N N 8.167  8.284  19.094 0.909  1.944  -0.019 C15  A1CKN 4  
A1CKN C16  C4  C  0 1 N N N N N N 8.374  9.379  20.145 2.114  1.003  -0.080 C16  A1CKN 5  
A1CKN C18  C5  C  0 1 Y N N N N N 6.159  8.722  21.602 4.897  0.728  0.047  C18  A1CKN 6  
A1CKN C19  C6  C  0 1 Y N N N N N 6.845  8.209  22.702 6.233  1.086  0.177  C19  A1CKN 7  
A1CKN C20  C7  C  0 1 Y N N N N N 4.958  8.143  21.154 4.553  -0.603 -0.155 C20  A1CKN 8  
A1CKN C21  C8  C  0 1 Y N N N N N 6.207  7.171  23.395 7.216  0.118  0.105  C21  A1CKN 9  
A1CKN C22  C9  C  0 1 Y N N N N N 4.363  7.089  21.833 5.540  -1.566 -0.227 C22  A1CKN 10 
A1CKN C23  C10 C  0 1 Y N N N N N 5.002  6.615  22.965 6.871  -1.207 -0.097 C23  A1CKN 11 
A1CKN C1   C11 C  0 1 Y N N N N N 3.813  6.514  17.846 -4.418 -0.888 0.535  C1   A1CKN 12 
A1CKN S2   S1  S  0 1 N N N N N N 4.954  7.581  17.011 -3.079 0.133  1.056  S2   A1CKN 13 
A1CKN C3   C12 C  0 1 Y N N N N N 2.493  6.905  17.888 -4.964 -1.821 1.408  C3   A1CKN 14 
A1CKN C4   C13 C  0 1 Y N N N N N 4.162  5.324  18.475 -4.927 -0.765 -0.752 C4   A1CKN 15 
A1CKN C5   C14 C  0 1 N N R N N N 6.500  6.708  16.813 -2.869 1.273  -0.339 C5   A1CKN 16 
A1CKN C6   C15 C  0 1 Y N N N N N 1.498  6.173  18.564 -6.013 -2.619 0.996  C6   A1CKN 17 
A1CKN C7   C16 C  0 1 Y N N N N N 3.141  4.578  19.128 -5.976 -1.566 -1.158 C7   A1CKN 18 
A1CKN C8   C17 C  0 1 N N N N N N 7.620  7.695  16.614 -1.582 2.079  -0.148 C8   A1CKN 19 
A1CKN C9   C18 C  0 1 N N N N N N 6.378  5.674  15.696 -4.045 2.213  -0.401 C9   A1CKN 20 
A1CKN O13  O2  O  0 1 N N N N N N 6.041  4.521  15.993 -4.275 3.069  0.606  O13  A1CKN 21 
A1CKN C14  C19 C  0 1 N N N N N N 0.768  4.181  19.906 -7.665 -3.363 -0.730 C14  A1CKN 22 
A1CKN S17  S2  S  0 1 N N N N N N 6.819  10.059 20.662 3.640  1.959  0.146  S17  A1CKN 23 
A1CKN CL24 CL1 CL 0 0 N N N N N N 4.295  5.338  23.882 8.109  -2.420 -0.188 CL24 A1CKN 24 
A1CKN H1   H1  H  0 1 N N N N N N 8.508  9.477  17.382 -0.354 0.640  -1.179 H1   A1CKN 25 
A1CKN H2   H2  H  0 1 N N N N N N 7.385  7.606  19.466 0.991  2.691  -0.809 H2   A1CKN 26 
A1CKN H3   H3  H  0 1 N N N N N N 8.887  8.949  21.018 2.033  0.257  0.710  H3   A1CKN 27 
A1CKN H4   H4  H  0 1 N N N N N N 8.992  10.180 19.714 2.138  0.505  -1.049 H4   A1CKN 28 
A1CKN H5   H5  H  0 1 N N N N N N 7.810  8.589  23.002 6.503  2.120  0.334  H5   A1CKN 29 
A1CKN H6   H6  H  0 1 N N N N N N 4.488  8.528  20.261 3.515  -0.884 -0.257 H6   A1CKN 30 
A1CKN H7   H7  H  0 1 N N N N N N 6.665  6.788  24.295 8.254  0.396  0.206  H7   A1CKN 31 
A1CKN H8   H8  H  0 1 N N N N N N 3.435  6.655  21.490 5.274  -2.601 -0.384 H8   A1CKN 32 
A1CKN H9   H9  H  0 1 N N N N N N 2.208  7.814  17.379 -4.571 -1.919 2.409  H9   A1CKN 33 
A1CKN H10  H10 H  0 1 N N N N N N 5.184  4.974  18.468 -4.505 -0.041 -1.434 H10  A1CKN 34 
A1CKN H11  H11 H  0 1 N N N N N N 6.664  6.176  17.762 -2.807 0.705  -1.267 H11  A1CKN 35 
A1CKN H12  H12 H  0 1 N N N N N N 0.485  6.546  18.586 -6.438 -3.344 1.675  H12  A1CKN 36 
A1CKN H13  H13 H  0 1 N N N N N N 3.417  3.645  19.596 -6.372 -1.472 -2.158 H13  A1CKN 37 
A1CKN H14  H14 H  0 1 N N N N N N 8.564  7.133  16.558 -1.605 2.577  0.821  H14  A1CKN 38 
A1CKN H15  H15 H  0 1 N N N N N N 7.448  8.219  15.662 -1.501 2.825  -0.939 H15  A1CKN 39 
A1CKN H16  H16 H  0 1 N N N N N N 5.999  3.990  15.206 -5.041 3.652  0.521  H16  A1CKN 40 
A1CKN H17  H17 H  0 1 N N N N N N 0.312  3.468  19.203 -8.609 -2.869 -0.502 H17  A1CKN 41 
A1CKN H18  H18 H  0 1 N N N N N N 1.233  3.630  20.737 -7.594 -3.534 -1.804 H18  A1CKN 42 
A1CKN H19  H19 H  0 1 N N N N N N -0.008 4.854  20.300 -7.619 -4.318 -0.206 H19  A1CKN 43 
A1CKN H20  H20 H  0 1 N N N N N N 6.781  9.244  17.818 -0.459 0.392  0.581  H20  A1CKN 44 
A1CKN H21  H21 H  0 1 N N N N N N 9.113  7.732  18.994 0.886  2.443  0.950  H21  A1CKN 45 
# 
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 
A1CKN O12 C9   DOUB N N 1  
A1CKN C9  O13  SING N N 2  
A1CKN C9  C5   SING N N 3  
A1CKN C8  C5   SING N N 4  
A1CKN C8  C11  SING N N 5  
A1CKN C5  S2   SING N N 6  
A1CKN S2  C1   SING N N 7  
A1CKN C11 C15  SING N N 8  
A1CKN C1  C3   DOUB Y N 9  
A1CKN C1  C4   SING Y N 10 
A1CKN C3  C6   SING Y N 11 
A1CKN C4  C7   DOUB Y N 12 
A1CKN C6  C10  DOUB Y N 13 
A1CKN C15 C16  SING N N 14 
A1CKN C7  C10  SING Y N 15 
A1CKN C10 C14  SING N N 16 
A1CKN C16 S17  SING N N 17 
A1CKN S17 C18  SING N N 18 
A1CKN C20 C18  DOUB Y N 19 
A1CKN C20 C22  SING Y N 20 
A1CKN C18 C19  SING Y N 21 
A1CKN C22 C23  DOUB Y N 22 
A1CKN C19 C21  DOUB Y N 23 
A1CKN C23 C21  SING Y N 24 
A1CKN C23 CL24 SING N N 25 
A1CKN C11 H1   SING N N 26 
A1CKN C15 H2   SING N N 27 
A1CKN C16 H3   SING N N 28 
A1CKN C16 H4   SING N N 29 
A1CKN C19 H5   SING N N 30 
A1CKN C20 H6   SING N N 31 
A1CKN C21 H7   SING N N 32 
A1CKN C22 H8   SING N N 33 
A1CKN C3  H9   SING N N 34 
A1CKN C4  H10  SING N N 35 
A1CKN C5  H11  SING N N 36 
A1CKN C6  H12  SING N N 37 
A1CKN C7  H13  SING N N 38 
A1CKN C8  H14  SING N N 39 
A1CKN C8  H15  SING N N 40 
A1CKN O13 H16  SING N N 41 
A1CKN C14 H17  SING N N 42 
A1CKN C14 H18  SING N N 43 
A1CKN C14 H19  SING N N 44 
A1CKN C11 H20  SING N N 45 
A1CKN C15 H21  SING N N 46 
# 
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 
A1CKN SMILES           ACDLabs              14.52   "Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1"                                                                                                  
A1CKN InChI            InChI                1.06    "InChI=1S/C19H21ClO2S2/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m1/s1" 
A1CKN InChIKey         InChI                1.06    HVFVCYLTDOVLAM-GOSISDBHSA-N                                                                                                               
A1CKN SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(S[C@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1"                                                                                              
A1CKN SMILES           CACTVS               3.385   "Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1"                                                                                               
A1CKN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2)Cl)C(=O)O"                                                                                              
A1CKN SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl)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 
A1CKN "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid" 
A1CKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanyl-hexanoic 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 
A1CKN "Create component" 2025-07-25 RCSB 
A1CKN "Initial release"  2025-08-06 RCSB 
# 
