data_YJY
# 
_chem_comp.id                                    YJY 
_chem_comp.name                                  "(6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H32 F6 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-08 
_chem_comp.pdbx_modified_date                    2024-02-02 
_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                        634.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJY 
_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        8FXA 
_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.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 
YJY C10 C1  C 0 1 Y N N N N N 9.128  -2.145 24.455 1.404  1.159  0.459  C10 YJY 1  
YJY C13 C2  C 0 1 Y N N N N N 11.752 -2.846 23.928 3.323  -0.848 0.424  C13 YJY 2  
YJY C15 C3  C 0 1 Y N N N N N 13.793 -4.435 23.999 5.633  -1.863 0.882  C15 YJY 3  
YJY C20 C4  C 0 1 N N N N N N 13.174 -5.711 24.552 6.294  -0.695 1.566  C20 YJY 4  
YJY C21 C5  C 0 1 Y N N N N N 10.726 -3.725 23.581 2.160  -1.032 1.158  C21 YJY 5  
YJY C24 C6  C 0 1 N N N N N N 6.735  0.260  24.263 1.146  4.231  0.586  C24 YJY 6  
YJY C26 C7  C 0 1 N N N N N N 6.447  1.649  26.425 2.495  3.644  -1.433 C26 YJY 7  
YJY C28 C8  C 0 1 N N N N N N 6.718  -0.926 26.618 0.036  3.204  -1.403 C28 YJY 8  
YJY C02 C9  C 0 1 N N N N N N 4.654  -5.040 22.252 -3.808 0.387  2.740  C02 YJY 9  
YJY C03 C10 C 0 1 N N N N N N 4.334  -6.010 23.439 -3.937 1.104  4.053  C03 YJY 10 
YJY C04 C11 C 0 1 N N N N N N 4.271  -5.312 24.719 -3.165 2.424  4.004  C04 YJY 11 
YJY C05 C12 C 0 1 N N N N N N 5.500  -4.594 24.999 -1.761 2.144  3.455  C05 YJY 12 
YJY C06 C13 C 0 1 N N S N N N 5.708  -3.453 24.091 -1.882 1.731  1.988  C06 YJY 13 
YJY C07 C14 C 0 1 Y N N N N N 7.193  -3.113 24.125 -0.544 1.243  1.495  C07 YJY 14 
YJY C09 C15 C 0 1 Y N N N N N 9.380  -3.343 23.860 1.192  -0.027 1.182  C09 YJY 15 
YJY C11 C16 C 0 1 Y N N N N N 10.174 -1.256 24.831 2.569  1.327  -0.278 C11 YJY 16 
YJY C12 C17 C 0 1 Y N N N N N 11.474 -1.626 24.556 3.521  0.333  -0.297 C12 YJY 17 
YJY C14 C18 C 0 1 Y N N N N N 13.211 -3.218 23.698 4.357  -1.913 0.397  C14 YJY 18 
YJY C18 C19 C 0 1 Y N N N N N 14.243 -2.377 23.225 4.252  -3.227 -0.140 C18 YJY 19 
YJY C19 C20 C 0 1 N N N N N N 14.168 -0.930 22.767 3.046  -3.838 -0.807 C19 YJY 20 
YJY C23 C21 C 0 1 N N N N N N 7.365  -0.739 25.249 0.042  3.277  0.126  C23 YJY 21 
YJY C25 C22 C 0 1 N N N N N N 6.200  1.534  24.923 2.501  3.717  0.095  C25 YJY 22 
YJY C27 C23 C 0 1 N N N N N N 6.136  0.362  27.199 1.391  2.691  -1.894 C27 YJY 23 
YJY C30 C24 C 0 1 N N N N N N 6.158  3.491  27.866 4.718  4.196  -2.139 C30 YJY 24 
YJY C32 C25 C 0 1 Y N N N N N 5.677  -2.762 21.648 -2.826 -0.105 0.672  C32 YJY 25 
YJY C33 C26 C 0 1 Y N N N N N 6.583  -3.051 20.655 -2.475 -1.447 0.739  C33 YJY 26 
YJY C34 C27 C 0 1 Y N N N N N 6.890  -2.050 19.762 -2.440 -2.208 -0.412 C34 YJY 27 
YJY C35 C28 C 0 1 N N N N N N 7.889  -2.352 18.652 -2.060 -3.665 -0.340 C35 YJY 28 
YJY C39 C29 C 0 1 Y N N N N N 6.309  -0.793 19.855 -2.754 -1.636 -1.632 C39 YJY 29 
YJY C40 C30 C 0 1 Y N N N N N 5.399  -0.527 20.863 -3.103 -0.300 -1.702 C40 YJY 30 
YJY C41 C31 C 0 1 N N N N N N 4.751  0.844  21.001 -3.444 0.319  -3.033 C41 YJY 31 
YJY C45 C32 C 0 1 Y N N N N N 5.084  -1.517 21.767 -3.140 0.467  -0.554 C45 YJY 32 
YJY F36 F1  F 0 1 N N N N N N 8.919  -1.472 18.729 -2.096 -4.220 -1.623 F36 YJY 33 
YJY F37 F2  F 0 1 N N N N N N 8.395  -3.609 18.788 -0.768 -3.784 0.184  F37 YJY 34 
YJY F38 F3  F 0 1 N N N N N N 7.251  -2.231 17.460 -2.963 -4.342 0.487  F38 YJY 35 
YJY F42 F4  F 0 1 N N N N N N 3.789  0.794  21.969 -2.558 1.369  -3.300 F42 YJY 36 
YJY F43 F5  F 0 1 N N N N N N 5.712  1.740  21.360 -3.337 -0.647 -4.039 F43 YJY 37 
YJY F44 F6  F 0 1 N N N N N N 4.204  1.214  19.811 -4.753 0.812  -2.996 F44 YJY 38 
YJY N08 N1  N 0 1 Y N N N N N 8.156  -3.935 23.665 -0.016 0.091  1.791  N08 YJY 39 
YJY N17 N2  N 0 1 Y N N N N N 15.370 -3.100 23.231 5.403  -3.797 0.064  N17 YJY 40 
YJY N22 N3  N 0 1 Y N N N N N 7.795  -2.004 24.610 0.287  1.942  0.678  N22 YJY 41 
YJY N31 N4  N 0 1 N N N N N N 5.343  -3.754 22.621 -2.868 0.669  1.837  N31 YJY 42 
YJY O01 O1  O 0 1 N N N N N N 4.375  -5.245 21.128 -4.598 -0.498 2.489  O01 YJY 43 
YJY O16 O2  O 0 1 Y N N N N N 15.071 -4.330 23.702 6.180  -3.059 0.622  O16 YJY 44 
YJY O29 O3  O 0 1 N N N N N N 5.573  2.645  26.918 3.761  3.164  -1.892 O29 YJY 45 
YJY H1  H1  H 0 1 N N N N N N 13.951 -6.483 24.651 6.122  -0.759 2.641  H1  YJY 46 
YJY H2  H2  H 0 1 N N N N N N 12.733 -5.507 25.539 7.366  -0.718 1.368  H2  YJY 47 
YJY H3  H3  H 0 1 N N N N N N 12.390 -6.065 23.866 5.874  0.235  1.185  H3  YJY 48 
YJY H4  H4  H 0 1 N N N N N N 10.945 -4.673 23.112 2.007  -1.947 1.711  H4  YJY 49 
YJY H5  H5  H 0 1 N N N N N N 5.900  -0.240 23.750 0.964  5.224  0.176  H5  YJY 50 
YJY H6  H6  H 0 1 N N N N N N 7.499  0.547  23.526 1.151  4.283  1.675  H6  YJY 51 
YJY H7  H7  H 0 1 N N N N N N 7.496  1.929  26.599 2.312  4.637  -1.844 H7  YJY 52 
YJY H8  H8  H 0 1 N N N N N N 5.906  -1.662 26.522 -0.751 2.525  -1.731 H8  YJY 53 
YJY H9  H9  H 0 1 N N N N N N 7.480  -1.309 27.314 -0.147 4.197  -1.813 H9  YJY 54 
YJY H10 H10 H 0 1 N N N N N N 3.364  -6.493 23.250 -4.989 1.307  4.253  H10 YJY 55 
YJY H11 H11 H 0 1 N N N N N N 5.121  -6.777 23.492 -3.533 0.477  4.849  H11 YJY 56 
YJY H12 H12 H 0 1 N N N N N N 3.437  -4.595 24.694 -3.681 3.127  3.351  H12 YJY 57 
YJY H13 H13 H 0 1 N N N N N N 4.098  -6.048 25.518 -3.089 2.843  5.008  H13 YJY 58 
YJY H14 H14 H 0 1 N N N N N N 6.346  -5.289 24.892 -1.151 3.045  3.533  H14 YJY 59 
YJY H15 H15 H 0 1 N N N N N N 5.462  -4.219 26.033 -1.298 1.340  4.027  H15 YJY 60 
YJY H16 H16 H 0 1 N N N N N N 5.127  -2.585 24.436 -2.191 2.592  1.396  H16 YJY 61 
YJY H17 H17 H 0 1 N N N N N N 9.956  -0.317 25.318 2.728  2.237  -0.838 H17 YJY 62 
YJY H18 H18 H 0 1 N N N N N N 12.286 -0.968 24.828 4.429  0.469  -0.866 H18 YJY 63 
YJY H19 H19 H 0 1 N N N N N N 15.166 -0.592 22.452 2.425  -4.326 -0.056 H19 YJY 64 
YJY H20 H20 H 0 1 N N N N N N 13.470 -0.849 21.921 2.470  -3.056 -1.302 H20 YJY 65 
YJY H21 H21 H 0 1 N N N N N N 13.813 -0.301 23.597 3.371  -4.572 -1.543 H21 YJY 66 
YJY H22 H22 H 0 1 N N N N N N 8.320  -0.254 25.500 -0.923 3.643  0.476  H22 YJY 67 
YJY H23 H23 H 0 1 N N N N N N 6.678  2.396  24.434 3.288  4.396  0.423  H23 YJY 68 
YJY H24 H24 H 0 1 N N N N N N 5.114  1.573  24.754 2.684  2.724  0.506  H24 YJY 69 
YJY H25 H25 H 0 1 N N N N N N 6.530  0.479  28.219 1.387  2.638  -2.983 H25 YJY 70 
YJY H26 H26 H 0 1 N N N N N N 5.043  0.249  27.239 1.574  1.697  -1.483 H26 YJY 71 
YJY H27 H27 H 0 1 N N N N N N 5.419  4.235  28.200 4.335  4.872  -2.903 H27 YJY 72 
YJY H28 H28 H 0 1 N N N N N N 6.496  2.897  28.728 4.899  4.751  -1.219 H28 YJY 73 
YJY H29 H29 H 0 1 N N N N N N 7.019  4.006  27.416 5.651  3.750  -2.484 H29 YJY 74 
YJY H30 H30 H 0 1 N N N N N N 7.037  -4.028 20.579 -2.230 -1.894 1.691  H30 YJY 75 
YJY H31 H31 H 0 1 N N N N N N 6.567  -0.024 19.142 -2.726 -2.234 -2.531 H31 YJY 76 
YJY H32 H32 H 0 1 N N N N N N 4.380  -1.323 22.563 -3.417 1.510  -0.610 H32 YJY 77 
# 
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 
YJY F38 C35 SING N N 1  
YJY C35 F36 SING N N 2  
YJY C35 F37 SING N N 3  
YJY C35 C34 SING N N 4  
YJY C34 C39 DOUB Y N 5  
YJY C34 C33 SING Y N 6  
YJY F44 C41 SING N N 7  
YJY C39 C40 SING Y N 8  
YJY C33 C32 DOUB Y N 9  
YJY C40 C41 SING N N 10 
YJY C40 C45 DOUB Y N 11 
YJY C41 F43 SING N N 12 
YJY C41 F42 SING N N 13 
YJY O01 C02 DOUB N N 14 
YJY C32 C45 SING Y N 15 
YJY C32 N31 SING N N 16 
YJY C02 N31 SING N N 17 
YJY C02 C03 SING N N 18 
YJY N31 C06 SING N N 19 
YJY C19 C18 SING N N 20 
YJY C18 N17 DOUB Y N 21 
YJY C18 C14 SING Y N 22 
YJY N17 O16 SING Y N 23 
YJY C03 C04 SING N N 24 
YJY C21 C09 DOUB Y N 25 
YJY C21 C13 SING Y N 26 
YJY N08 C09 SING Y N 27 
YJY N08 C07 DOUB Y N 28 
YJY C14 C13 SING N N 29 
YJY C14 C15 DOUB Y N 30 
YJY O16 C15 SING Y N 31 
YJY C09 C10 SING Y N 32 
YJY C13 C12 DOUB Y N 33 
YJY C15 C20 SING N N 34 
YJY C06 C07 SING N N 35 
YJY C06 C05 SING N N 36 
YJY C07 N22 SING Y N 37 
YJY C24 C25 SING N N 38 
YJY C24 C23 SING N N 39 
YJY C10 N22 SING Y N 40 
YJY C10 C11 DOUB Y N 41 
YJY C12 C11 SING Y N 42 
YJY N22 C23 SING N N 43 
YJY C04 C05 SING N N 44 
YJY C25 C26 SING N N 45 
YJY C23 C28 SING N N 46 
YJY C26 O29 SING N N 47 
YJY C26 C27 SING N N 48 
YJY C28 C27 SING N N 49 
YJY O29 C30 SING N N 50 
YJY C20 H1  SING N N 51 
YJY C20 H2  SING N N 52 
YJY C20 H3  SING N N 53 
YJY C21 H4  SING N N 54 
YJY C24 H5  SING N N 55 
YJY C24 H6  SING N N 56 
YJY C26 H7  SING N N 57 
YJY C28 H8  SING N N 58 
YJY C28 H9  SING N N 59 
YJY C03 H10 SING N N 60 
YJY C03 H11 SING N N 61 
YJY C04 H12 SING N N 62 
YJY C04 H13 SING N N 63 
YJY C05 H14 SING N N 64 
YJY C05 H15 SING N N 65 
YJY C06 H16 SING N N 66 
YJY C11 H17 SING N N 67 
YJY C12 H18 SING N N 68 
YJY C19 H19 SING N N 69 
YJY C19 H20 SING N N 70 
YJY C19 H21 SING N N 71 
YJY C23 H22 SING N N 72 
YJY C25 H23 SING N N 73 
YJY C25 H24 SING N N 74 
YJY C27 H25 SING N N 75 
YJY C27 H26 SING N N 76 
YJY C30 H27 SING N N 77 
YJY C30 H28 SING N N 78 
YJY C30 H29 SING N N 79 
YJY C33 H30 SING N N 80 
YJY C39 H31 SING N N 81 
YJY C45 H32 SING N N 82 
# 
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 
YJY SMILES           ACDLabs              12.01 "Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3cc(cc(c3)C(F)(F)F)C(F)(F)F)n(C3CCC(OC)CC3)c2cc1"                                                                                                                                              
YJY InChI            InChI                1.06  "InChI=1S/C32H32F6N4O3/c1-17-29(18(2)45-40-17)19-7-12-26-25(13-19)39-30(42(26)22-8-10-24(44-3)11-9-22)27-5-4-6-28(43)41(27)23-15-20(31(33,34)35)14-21(16-23)32(36,37)38/h7,12-16,22,24,27H,4-6,8-11H2,1-3H3/t22-,24+,27-/m0/s1" 
YJY InChIKey         InChI                1.06  YULWSGWLJURFFP-LLGBQNBKSA-N                                                                                                                                                                                                     
YJY SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F"                                                                                                                               
YJY SMILES           CACTVS               3.385 "CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F"                                                                                                                                     
YJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F"                                                                                                                                       
YJY SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6cc(cc(c6)C(F)(F)F)C(F)(F)F"                                                                                                                                            
# 
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 
YJY "SYSTEMATIC NAME" ACDLabs              12.01 "(6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one" 
YJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6~{S})-1-[3,5-bis(trifluoromethyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one"               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YJY "Create component" 2023-02-08 RCSB 
YJY "Initial release"  2024-02-07 RCSB 
# 
