data_W6O
# 
_chem_comp.id                                    W6O 
_chem_comp.name                                  "(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Cl2 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-26 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        467.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W6O 
_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        8QMZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
W6O N1  N1  N  0 1 N N N N N N 9.289  19.652 38.211 3.666  -1.614 -0.586 N1  W6O 1  
W6O C4  C1  C  0 1 Y N N N N N 12.690 18.630 39.016 5.283  1.226  0.799  C4  W6O 2  
W6O C5  C2  C  0 1 Y N N N N N 13.663 18.412 39.978 5.128  2.513  1.279  C5  W6O 3  
W6O C6  C3  C  0 1 Y N N N N N 13.407 17.617 41.089 4.486  3.466  0.510  C6  W6O 4  
W6O C7  C4  C  0 1 N N N N N N 14.476 17.378 42.135 4.317  4.869  1.033  C7  W6O 5  
W6O C8  C5  C  0 1 Y N N N N N 12.148 17.036 41.204 4.000  3.131  -0.741 C8  W6O 6  
W6O C10 C6  C  0 1 N N N N N N 8.195  19.654 39.212 2.417  -1.753 -1.347 C10 W6O 7  
W6O C13 C7  C  0 1 N N N N N N 6.896  22.183 37.140 0.320  -0.715 0.571  C13 W6O 8  
W6O C15 C8  C  0 1 N N N N N N 4.426  24.221 34.943 -3.256 0.015  1.724  C15 W6O 9  
W6O C17 C9  C  0 1 Y N N N N N 2.026  24.667 34.277 -5.126 -0.580 0.168  C17 W6O 10 
W6O C20 C10 C  0 1 Y N N N N N 1.065  23.742 36.681 -5.897 2.069  -0.025 C20 W6O 11 
W6O C21 C11 C  0 1 Y N N N N N 2.424  23.761 36.432 -4.818 1.719  0.765  C21 W6O 12 
W6O C22 C12 C  0 1 N N N N N N 8.174  22.886 37.541 1.528  -1.104 1.438  C22 W6O 13 
W6O C1  C13 C  0 1 N N S N N N 8.802  21.952 38.627 2.024  -2.474 0.941  C1  W6O 14 
W6O C2  C14 C  0 1 N N N N N N 9.889  20.994 38.175 3.543  -2.376 0.668  C2  W6O 15 
W6O S1  S1  S  0 1 N N N N N N 10.198 18.302 37.935 4.995  -0.748 -1.064 S1  W6O 16 
W6O C3  C15 C  0 1 Y N N N N N 11.428 18.072 39.177 4.797  0.892  -0.451 C3  W6O 17 
W6O C9  C16 C  0 1 Y N N N N N 11.162 17.244 40.256 4.155  1.844  -1.221 C9  W6O 18 
W6O O1  O1  O  0 1 N N N N N N 9.308  17.185 38.049 6.105  -1.304 -0.372 O1  W6O 19 
W6O O2  O2  O  0 1 N N N N N N 10.896 18.535 36.708 4.927  -0.659 -2.480 O2  W6O 20 
W6O C11 C17 C  0 1 N N R N N N 7.648  21.073 39.199 1.448  -2.600 -0.504 C11 W6O 21 
W6O C12 C18 C  0 1 N N N N N N 6.385  21.398 38.323 0.087  -1.879 -0.411 C12 W6O 22 
W6O C14 C19 C  0 1 N N N N N N 5.917  22.643 36.080 -0.896 -0.521 1.439  C14 W6O 23 
W6O N2  N2  N  0 1 N N N N N N 5.210  23.787 36.105 -2.073 -0.174 0.881  N2  W6O 24 
W6O C16 C20 C  0 1 Y N N N N N 2.932  24.190 35.211 -4.432 0.396  0.862  C16 W6O 25 
W6O CL1 CL1 CL 0 0 N N N N N N 2.575  25.184 32.702 -4.646 -2.243 0.296  CL1 W6O 26 
W6O C18 C21 C  0 1 Y N N N N N 0.673  24.658 34.502 -6.205 -0.230 -0.623 C18 W6O 27 
W6O C19 C22 C  0 1 Y N N N N N 0.235  24.240 35.729 -6.590 1.095  -0.720 C19 W6O 28 
W6O CL2 CL2 CL 0 0 N N N N N N -1.471 24.218 36.043 -7.945 1.534  -1.712 CL2 W6O 29 
W6O O3  O3  O  0 1 N N N N N N 5.809  21.842 35.171 -0.816 -0.676 2.639  O3  W6O 30 
W6O H1  H1  H  0 1 N N N N N N 12.911 19.230 38.146 5.787  0.483  1.398  H1  W6O 31 
W6O H2  H2  H  0 1 N N N N N N 14.636 18.867 39.863 5.507  2.774  2.256  H2  W6O 32 
W6O H3  H3  H  0 1 N N N N N N 14.406 18.151 42.915 5.176  5.472  0.739  H3  W6O 33 
W6O H4  H4  H  0 1 N N N N N N 14.330 16.386 42.588 3.408  5.304  0.619  H4  W6O 34 
W6O H5  H5  H  0 1 N N N N N N 15.468 17.423 41.662 4.246  4.844  2.121  H5  W6O 35 
W6O H6  H6  H  0 1 N N N N N N 11.935 16.406 42.055 3.500  3.875  -1.342 H6  W6O 36 
W6O H7  H7  H  0 1 N N N N N N 7.412  18.936 38.929 1.984  -0.769 -1.530 H7  W6O 37 
W6O H8  H8  H  0 1 N N N N N N 8.584  19.399 40.209 2.615  -2.251 -2.296 H8  W6O 38 
W6O H9  H9  H  0 1 N N N N N N 7.347  21.348 36.583 0.536  0.200  0.020  H9  W6O 39 
W6O H10 H10 H  0 1 N N N N N N 4.648  23.553 34.098 -3.478 -0.913 2.252  H10 W6O 40 
W6O H11 H11 H  0 1 N N N N N N 4.718  25.250 34.684 -3.064 0.808  2.447  H11 W6O 41 
W6O H12 H12 H  0 1 N N N N N N 0.675  23.343 37.605 -6.198 3.104  -0.100 H12 W6O 42 
W6O H13 H13 H  0 1 N N N N N N 3.107  23.435 37.203 -4.276 2.480  1.307  H13 W6O 43 
W6O H14 H14 H  0 1 N N N N N N 8.849  22.990 36.679 2.318  -0.361 1.328  H14 W6O 44 
W6O H15 H15 H  0 1 N N N N N N 7.958  23.880 37.959 1.226  -1.176 2.483  H15 W6O 45 
W6O H16 H16 H  0 1 N N N N N N 9.195  22.581 39.439 1.742  -3.298 1.596  H16 W6O 46 
W6O H17 H17 H  0 1 N N N N N N 10.751 21.045 38.856 3.970  -3.372 0.547  H17 W6O 47 
W6O H18 H18 H  0 1 N N N N N N 10.214 21.240 37.153 4.040  -1.847 1.481  H18 W6O 48 
W6O H19 H19 H  0 1 N N N N N N 10.198 16.767 40.356 3.776  1.583  -2.198 H19 W6O 49 
W6O H20 H20 H  0 1 N N N N N N 7.445  21.390 40.233 1.373  -3.631 -0.849 H20 W6O 50 
W6O H21 H21 H  0 1 N N N N N N 5.664  21.998 38.898 -0.674 -2.556 -0.023 H21 W6O 51 
W6O H22 H22 H  0 1 N N N N N N 5.903  20.468 37.986 -0.207 -1.497 -1.388 H22 W6O 52 
W6O H23 H23 H  0 1 N N N N N N 5.219  24.352 36.930 -2.137 -0.050 -0.079 H23 W6O 53 
W6O H24 H24 H  0 1 N N N N N N -0.023 24.970 33.737 -6.746 -0.992 -1.165 H24 W6O 54 
# 
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 
W6O CL1 C17 SING N N 1  
W6O C17 C18 DOUB Y N 2  
W6O C17 C16 SING Y N 3  
W6O C18 C19 SING Y N 4  
W6O C15 C16 SING N N 5  
W6O C15 N2  SING N N 6  
W6O O3  C14 DOUB N N 7  
W6O C16 C21 DOUB Y N 8  
W6O C19 CL2 SING N N 9  
W6O C19 C20 DOUB Y N 10 
W6O C14 N2  SING N N 11 
W6O C14 C13 SING N N 12 
W6O C21 C20 SING Y N 13 
W6O O2  S1  DOUB N N 14 
W6O C13 C22 SING N N 15 
W6O C13 C12 SING N N 16 
W6O C22 C1  SING N N 17 
W6O S1  O1  DOUB N N 18 
W6O S1  N1  SING N N 19 
W6O S1  C3  SING N N 20 
W6O C2  N1  SING N N 21 
W6O C2  C1  SING N N 22 
W6O N1  C10 SING N N 23 
W6O C12 C11 SING N N 24 
W6O C1  C11 SING N N 25 
W6O C4  C3  DOUB Y N 26 
W6O C4  C5  SING Y N 27 
W6O C3  C9  SING Y N 28 
W6O C11 C10 SING N N 29 
W6O C5  C6  DOUB Y N 30 
W6O C9  C8  DOUB Y N 31 
W6O C6  C8  SING Y N 32 
W6O C6  C7  SING N N 33 
W6O C4  H1  SING N N 34 
W6O C5  H2  SING N N 35 
W6O C7  H3  SING N N 36 
W6O C7  H4  SING N N 37 
W6O C7  H5  SING N N 38 
W6O C8  H6  SING N N 39 
W6O C10 H7  SING N N 40 
W6O C10 H8  SING N N 41 
W6O C13 H9  SING N N 42 
W6O C15 H10 SING N N 43 
W6O C15 H11 SING N N 44 
W6O C20 H12 SING N N 45 
W6O C21 H13 SING N N 46 
W6O C22 H14 SING N N 47 
W6O C22 H15 SING N N 48 
W6O C1  H16 SING N N 49 
W6O C2  H17 SING N N 50 
W6O C2  H18 SING N N 51 
W6O C9  H19 SING N N 52 
W6O C11 H20 SING N N 53 
W6O C12 H21 SING N N 54 
W6O C12 H22 SING N N 55 
W6O N2  H23 SING N N 56 
W6O C18 H24 SING N N 57 
# 
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 
W6O InChI            InChI                1.06  "InChI=1S/C22H24Cl2N2O3S/c1-14-2-6-20(7-3-14)30(28,29)26-12-17-8-16(9-18(17)13-26)22(27)25-11-15-4-5-19(23)10-21(15)24/h2-7,10,16-18H,8-9,11-13H2,1H3,(H,25,27)/t16-,17+,18-" 
W6O InChIKey         InChI                1.06  LGIZBXBXVOKOLX-BCDXTJNWSA-N                                                                                                                                                   
W6O SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)[S](=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4ccc(Cl)cc4Cl"                                                                                                           
W6O SMILES           CACTVS               3.385 "Cc1ccc(cc1)[S](=O)(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl"                                                                                                             
W6O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4ccc(cc4Cl)Cl"                                                                                                             
W6O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)N2CC3CC(CC3C2)C(=O)NCc4ccc(cc4Cl)Cl"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           W6O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W6O "Create component" 2023-09-26 PDBE 
W6O "Initial release"  2024-02-14 RCSB 
# 
