data_W8H
# 
_chem_comp.id                                    W8H 
_chem_comp.name                                  "(2S)-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                     2023-05-09 
_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                        380.952 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W8H 
_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 
# 
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 
W8H C10  C1  C  0 1 Y N N 1.802  4.978  19.202 -6.520 -2.490 -0.284 C10  W8H 1  
W8H C11  C2  C  0 1 N N N 7.757  8.747  17.718 -0.377 1.138  -0.209 C11  W8H 2  
W8H O12  O1  O  0 1 N N N 6.585  5.892  14.474 -4.782 2.194  -1.359 O12  W8H 3  
W8H C15  C3  C  0 1 N N N 8.167  8.284  19.094 0.909  1.944  -0.019 C15  W8H 4  
W8H C16  C4  C  0 1 N N N 8.374  9.379  20.145 2.114  1.003  -0.080 C16  W8H 5  
W8H C18  C5  C  0 1 Y N N 6.159  8.722  21.602 4.897  0.728  0.047  C18  W8H 6  
W8H C19  C6  C  0 1 Y N N 6.845  8.209  22.702 6.233  1.086  0.177  C19  W8H 7  
W8H C20  C7  C  0 1 Y N N 4.958  8.143  21.154 4.553  -0.603 -0.155 C20  W8H 8  
W8H C21  C8  C  0 1 Y N N 6.207  7.171  23.395 7.216  0.118  0.105  C21  W8H 9  
W8H C22  C9  C  0 1 Y N N 4.363  7.089  21.833 5.540  -1.566 -0.227 C22  W8H 10 
W8H C23  C10 C  0 1 Y N N 5.002  6.615  22.965 6.871  -1.207 -0.097 C23  W8H 11 
W8H C1   C11 C  0 1 Y N N 3.813  6.514  17.846 -4.418 -0.888 0.535  C1   W8H 12 
W8H S2   S1  S  0 1 N N N 4.954  7.581  17.011 -3.079 0.133  1.056  S2   W8H 13 
W8H C3   C12 C  0 1 Y N N 2.493  6.905  17.888 -4.964 -1.821 1.408  C3   W8H 14 
W8H C4   C13 C  0 1 Y N N 4.162  5.324  18.475 -4.927 -0.765 -0.752 C4   W8H 15 
W8H C5   C14 C  0 1 N N S 6.500  6.708  16.813 -2.869 1.273  -0.339 C5   W8H 16 
W8H C6   C15 C  0 1 Y N N 1.498  6.173  18.564 -6.013 -2.618 0.997  C6   W8H 17 
W8H C7   C16 C  0 1 Y N N 3.141  4.578  19.128 -5.976 -1.566 -1.158 C7   W8H 18 
W8H C8   C17 C  0 1 N N N 7.620  7.695  16.614 -1.582 2.079  -0.148 C8   W8H 19 
W8H C9   C18 C  0 1 N N N 6.378  5.674  15.696 -4.045 2.213  -0.402 C9   W8H 20 
W8H O13  O2  O  0 1 N N N 6.041  4.521  15.993 -4.275 3.070  0.606  O13  W8H 21 
W8H C14  C19 C  0 1 N N N 0.768  4.181  19.906 -7.665 -3.363 -0.730 C14  W8H 22 
W8H S17  S2  S  0 1 N N N 6.819  10.059 20.662 3.640  1.959  0.146  S17  W8H 23 
W8H CL24 CL1 CL 0 0 N N N 4.295  5.338  23.882 8.109  -2.420 -0.188 CL24 W8H 24 
W8H H32  H1  H  0 1 N N N 8.508  9.477  17.382 -0.354 0.640  -1.179 H32  W8H 25 
W8H H33  H2  H  0 1 N N N 6.781  9.244  17.818 -0.459 0.392  0.581  H33  W8H 26 
W8H H39  H3  H  0 1 N N N 7.385  7.606  19.466 0.991  2.691  -0.809 H39  W8H 27 
W8H H38  H4  H  0 1 N N N 9.113  7.732  18.994 0.886  2.443  0.950  H38  W8H 28 
W8H H40  H5  H  0 1 N N N 8.887  8.949  21.018 2.033  0.257  0.710  H40  W8H 29 
W8H H41  H6  H  0 1 N N N 8.992  10.180 19.714 2.138  0.505  -1.049 H41  W8H 30 
W8H H42  H7  H  0 1 N N N 7.810  8.589  23.002 6.503  2.120  0.334  H42  W8H 31 
W8H H43  H8  H  0 1 N N N 4.488  8.528  20.261 3.515  -0.884 -0.256 H43  W8H 32 
W8H H44  H9  H  0 1 N N N 6.665  6.788  24.295 8.254  0.396  0.206  H44  W8H 33 
W8H H45  H10 H  0 1 N N N 3.435  6.655  21.490 5.274  -2.601 -0.383 H45  W8H 34 
W8H H25  H12 H  0 1 N N N 2.208  7.814  17.379 -4.571 -1.919 2.410  H25  W8H 35 
W8H H26  H13 H  0 1 N N N 5.184  4.974  18.468 -4.505 -0.041 -1.434 H26  W8H 36 
W8H H27  H14 H  0 1 N N N 6.664  6.176  17.762 -2.807 0.705  -1.267 H27  W8H 37 
W8H H28  H15 H  0 1 N N N 0.485  6.546  18.586 -6.438 -3.343 1.675  H28  W8H 38 
W8H H29  H16 H  0 1 N N N 3.417  3.645  19.596 -6.372 -1.472 -2.158 H29  W8H 39 
W8H H30  H17 H  0 1 N N N 8.564  7.133  16.558 -1.605 2.577  0.821  H30  W8H 40 
W8H H31  H18 H  0 1 N N N 7.448  8.219  15.662 -1.501 2.825  -0.939 H31  W8H 41 
W8H H2   H19 H  0 1 N N N 5.999  3.990  15.206 -5.041 3.652  0.520  H2   W8H 42 
W8H H36  H20 H  0 1 N N N 0.312  3.468  19.203 -8.609 -2.869 -0.502 H36  W8H 43 
W8H H37  H21 H  0 1 N N N 1.233  3.630  20.737 -7.594 -3.534 -1.804 H37  W8H 44 
W8H H35  H22 H  0 1 N N N -0.008 4.854  20.300 -7.619 -4.318 -0.206 H35  W8H 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 
W8H C1   S2  SING N N 1  
W8H C1   C3  DOUB Y N 2  
W8H C1   C4  SING Y N 3  
W8H S2   C5  SING N N 4  
W8H C3   C6  SING Y N 5  
W8H C4   C7  DOUB Y N 6  
W8H C5   C8  SING N N 7  
W8H C5   C9  SING N N 8  
W8H C6   C10 DOUB Y N 9  
W8H C7   C10 SING Y N 10 
W8H C8   C11 SING N N 11 
W8H C9   O12 DOUB N N 12 
W8H C9   O13 SING N N 13 
W8H C10  C14 SING N N 14 
W8H C11  C15 SING N N 15 
W8H C15  C16 SING N N 16 
W8H C16  S17 SING N N 17 
W8H S17  C18 SING N N 18 
W8H C18  C19 DOUB Y N 19 
W8H C18  C20 SING Y N 20 
W8H C19  C21 SING Y N 21 
W8H C20  C22 DOUB Y N 22 
W8H C21  C23 DOUB Y N 23 
W8H C22  C23 SING Y N 24 
W8H C11  H32 SING N N 25 
W8H C11  H33 SING N N 26 
W8H C15  H39 SING N N 27 
W8H C15  H38 SING N N 28 
W8H C16  H40 SING N N 29 
W8H C16  H41 SING N N 30 
W8H C19  H42 SING N N 31 
W8H C20  H43 SING N N 32 
W8H C21  H44 SING N N 33 
W8H C22  H45 SING N N 34 
W8H C3   H25 SING N N 35 
W8H C4   H26 SING N N 36 
W8H C5   H27 SING N N 37 
W8H C6   H28 SING N N 38 
W8H C7   H29 SING N N 39 
W8H C8   H30 SING N N 40 
W8H C8   H31 SING N N 41 
W8H O13  H2  SING N N 42 
W8H C14  H36 SING N N 43 
W8H C14  H37 SING N N 44 
W8H C14  H35 SING N N 45 
W8H CL24 C23 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 
W8H SMILES           ACDLabs              12.01 "Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O)O)cc1"                                                                                                  
W8H 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-/m0/s1" 
W8H InChIKey         InChI                1.06  HVFVCYLTDOVLAM-SFHVURJKSA-N                                                                                                               
W8H SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1"                                                                                             
W8H SMILES           CACTVS               3.385 "Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc1"                                                                                               
W8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2)Cl)C(=O)O"                                                                                              
W8H SMILES           "OpenEye OEToolkits" 2.0.7 "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 
W8H "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid" 
W8H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(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 
W8H "Create component" 2023-05-09 RCSB 
W8H "Initial release"  2023-06-14 RCSB 
# 
