data_YVK
# 
_chem_comp.id                                    YVK 
_chem_comp.name                                  "(6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H34 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-23 
_chem_comp.pdbx_modified_date                    2024-02-23 
_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                        498.616 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YVK 
_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        8GA2 
_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 
YVK C10 C1  C 0 1 N N N N N N -4.116  -9.766  -11.641 -0.770 3.135  -1.069 C10 YVK 1  
YVK C15 C2  C 0 1 N N N N N N -3.191  -8.408  -14.166 1.058  3.354  1.210  C15 YVK 2  
YVK C17 C3  C 0 1 Y N N N N N -7.286  -8.492  -11.538 -1.628 0.206  0.743  C17 YVK 3  
YVK C20 C4  C 0 1 N N N N N N -10.070 -9.540  -13.788 -4.983 0.117  2.559  C20 YVK 4  
YVK C21 C5  C 0 1 N N N N N N -10.789 -10.385 -12.876 -5.437 -1.224 1.978  C21 YVK 5  
YVK C22 C6  C 0 1 N N N N N N -9.816  -11.276 -12.042 -4.833 -1.422 0.618  C22 YVK 6  
YVK C24 C7  C 0 1 Y N N N N N -7.537  -11.641 -11.119 -3.285 -1.045 -1.099 C24 YVK 7  
YVK C26 C8  C 0 1 Y N N N N N -5.611  -13.426 -10.938 -2.199 -2.583 -2.584 C26 YVK 8  
YVK C28 C9  C 0 1 Y N N N N N -6.908  -12.666 -8.774  -2.909 -0.440 -3.389 C28 YVK 9  
YVK C01 C10 C 0 1 N N N N N N -7.522  -3.037  -7.552  4.642  -1.482 -2.147 C01 YVK 10 
YVK C02 C11 C 0 1 Y N N N N N -6.474  -3.649  -6.625  4.779  -2.010 -0.743 C02 YVK 11 
YVK C03 C12 C 0 1 Y N N N N N -5.677  -4.739  -6.858  3.956  -1.748 0.316  C03 YVK 12 
YVK C04 C13 C 0 1 Y N N N N N -5.650  -5.627  -8.097  2.743  -0.893 0.344  C04 YVK 13 
YVK C05 C14 C 0 1 Y N N N N N -6.924  -6.238  -8.596  1.501  -1.462 0.587  C05 YVK 14 
YVK C06 C15 C 0 1 Y N N N N N -6.883  -7.159  -9.860  0.364  -0.654 0.613  C06 YVK 15 
YVK C07 C16 C 0 1 Y N N N N N -5.686  -7.427  -10.496 0.489  0.729  0.395  C07 YVK 16 
YVK C09 C17 C 0 1 N N N N N N -4.978  -8.799  -12.475 -1.171 2.651  0.326  C09 YVK 17 
YVK C11 C18 C 0 1 N N N N N N -2.772  -10.132 -12.273 0.743  2.994  -1.243 C11 YVK 18 
YVK C12 C19 C 0 1 N N N N N N -2.588  -9.766  -13.749 1.458  3.838  -0.185 C12 YVK 19 
YVK C14 C20 C 0 1 N N N N N N -0.690  -11.087 -14.055 3.448  4.674  -1.228 C14 YVK 20 
YVK C16 C21 C 0 1 N N N N N N -4.096  -7.746  -13.129 -0.456 3.494  1.383  C16 YVK 21 
YVK C18 C22 C 0 1 N N S N N N -8.012  -9.405  -12.561 -3.120 0.326  0.923  C18 YVK 22 
YVK C19 C23 C 0 1 N N N N N N -9.150  -8.657  -13.077 -3.460 0.220  2.410  C19 YVK 23 
YVK C25 C24 C 0 1 Y N N N N N -6.477  -12.498 -11.794 -2.684 -2.276 -1.328 C25 YVK 24 
YVK C27 C25 C 0 1 Y N N N N N -5.823  -13.506 -9.429  -2.312 -1.667 -3.613 C27 YVK 25 
YVK C29 C26 C 0 1 Y N N N N N -7.773  -11.736 -9.618  -3.395 -0.126 -2.135 C29 YVK 26 
YVK C32 C27 C 0 1 Y N N N N N -4.337  -6.796  -9.978  1.738  1.286  0.153  C32 YVK 27 
YVK C33 C28 C 0 1 Y N N N N N -4.366  -5.907  -8.783  2.856  0.484  0.128  C33 YVK 28 
YVK C34 C29 C 0 1 Y N N N N N -4.874  -4.935  -5.759  4.535  -2.489 1.384  C34 YVK 29 
YVK C35 C30 C 0 1 N N N N N N -3.829  -6.054  -5.547  4.036  -2.568 2.804  C35 YVK 30 
YVK N08 N1  N 0 1 Y N N N N N -5.951  -8.225  -11.532 -0.789 1.245  0.483  N08 YVK 31 
YVK N23 N2  N 0 1 N N N N N N -8.393  -10.773 -11.898 -3.782 -0.733 0.171  N23 YVK 32 
YVK N31 N3  N 0 1 Y N N N N N -7.854  -7.803  -10.509 -0.956 -0.904 0.819  N31 YVK 33 
YVK N36 N4  N 0 1 Y N N N N N -5.173  -3.989  -4.861  5.581  -3.083 0.891  N36 YVK 34 
YVK O13 O1  O 0 1 N N N N N N -1.218  -9.792  -14.104 2.872  3.707  -0.347 O13 YVK 35 
YVK O30 O2  O 0 1 N N N N N N -10.141 -12.281 -11.523 -5.327 -2.254 -0.114 O30 YVK 36 
YVK O37 O3  O 0 1 Y N N N N N -6.164  -3.181  -5.415  5.729  -2.836 -0.283 O37 YVK 37 
YVK H1  H1  H 0 1 N N N N N N -3.919  -9.296  -10.666 -1.280 2.534  -1.822 H1  YVK 38 
YVK H2  H2  H 0 1 N N N N N N -4.688  -10.693 -11.492 -1.054 4.181  -1.186 H2  YVK 39 
YVK H3  H3  H 0 1 N N N N N N -2.360  -7.719  -14.380 1.342  2.308  1.327  H3  YVK 40 
YVK H4  H4  H 0 1 N N N N N N -3.782  -8.566  -15.080 1.567  3.955  1.963  H4  YVK 41 
YVK H5  H5  H 0 1 N N N N N N -10.789 -8.929  -14.353 -5.460 0.933  2.016  H5  YVK 42 
YVK H6  H6  H 0 1 N N N N N N -9.497  -10.170 -14.484 -5.252 0.171  3.614  H6  YVK 43 
YVK H7  H7  H 0 1 N N N N N N -11.375 -9.755  -12.190 -5.117 -2.031 2.637  H7  YVK 44 
YVK H8  H8  H 0 1 N N N N N N -11.468 -11.034 -13.448 -6.524 -1.234 1.897  H8  YVK 45 
YVK H9  H9  H 0 1 N N N N N N -4.845  -14.028 -11.405 -1.732 -3.541 -2.762 H9  YVK 46 
YVK H10 H10 H 0 1 N N N N N N -7.067  -12.728 -7.708  -2.995 0.274  -4.195 H10 YVK 47 
YVK H11 H11 H 0 1 N N N N N N -7.974  -2.159  -7.067  5.450  -1.876 -2.764 H11 YVK 48 
YVK H12 H12 H 0 1 N N N N N N -7.044  -2.729  -8.494  3.683  -1.795 -2.561 H12 YVK 49 
YVK H13 H13 H 0 1 N N N N N N -8.304  -3.782  -7.764  4.693  -0.393 -2.132 H13 YVK 50 
YVK H14 H14 H 0 1 N N N N N N -7.858  -6.045  -8.090  1.416  -2.526 0.754  H14 YVK 51 
YVK H15 H15 H 0 1 N N N N N N -5.503  -9.369  -13.256 -2.249 2.751  0.450  H15 YVK 52 
YVK H16 H16 H 0 1 N N N N N N -2.645  -11.221 -12.180 1.027  1.949  -1.126 H16 YVK 53 
YVK H17 H17 H 0 1 N N N N N N -1.984  -9.621  -11.701 1.029  3.339  -2.237 H17 YVK 54 
YVK H18 H18 H 0 1 N N N N N N -3.110  -10.537 -14.335 1.174  4.884  -0.302 H18 YVK 55 
YVK H19 H19 H 0 1 N N N N N N 0.373   -11.061 -14.337 3.000  4.577  -2.217 H19 YVK 56 
YVK H20 H20 H 0 1 N N N N N N -0.789  -11.485 -13.034 3.260  5.675  -0.841 H20 YVK 57 
YVK H21 H21 H 0 1 N N N N N N -1.239  -11.734 -14.755 4.523  4.507  -1.298 H21 YVK 58 
YVK H22 H22 H 0 1 N N N N N N -3.477  -7.258  -12.361 -0.741 3.150  2.377  H22 YVK 59 
YVK H23 H23 H 0 1 N N N N N N -4.729  -6.994  -13.622 -0.740 4.540  1.266  H23 YVK 60 
YVK H24 H24 H 0 1 N N N N N N -7.313  -9.614  -13.385 -3.451 1.295  0.549  H24 YVK 61 
YVK H25 H25 H 0 1 N N N N N N -8.788  -7.881  -13.768 -3.100 1.107  2.932  H25 YVK 62 
YVK H26 H26 H 0 1 N N N N N N -9.681  -8.183  -12.238 -2.991 -0.670 2.830  H26 YVK 63 
YVK H27 H27 H 0 1 N N N N N N -6.337  -12.452 -12.864 -2.596 -2.992 -0.524 H27 YVK 64 
YVK H28 H28 H 0 1 N N N N N N -5.205  -14.157 -8.829  -1.932 -1.910 -4.595 H28 YVK 65 
YVK H29 H29 H 0 1 N N N N N N -8.550  -11.147 -9.153  -3.862 0.832  -1.960 H29 YVK 66 
YVK H30 H30 H 0 1 N N N N N N -3.405  -7.005  -10.482 1.832  2.349  -0.015 H30 YVK 67 
YVK H31 H31 H 0 1 N N N N N N -3.451  -5.466  -8.416  3.826  0.920  -0.060 H31 YVK 68 
YVK H32 H32 H 0 1 N N N N N N -3.376  -5.949  -4.550  3.336  -3.399 2.897  H32 YVK 69 
YVK H33 H33 H 0 1 N N N N N N -4.321  -7.035  -5.624  4.878  -2.725 3.477  H33 YVK 70 
YVK H34 H34 H 0 1 N N N N N N -3.046  -5.975  -6.316  3.531  -1.637 3.064  H34 YVK 71 
# 
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 
YVK C15 C12 SING N N 1  
YVK C15 C16 SING N N 2  
YVK O13 C14 SING N N 3  
YVK O13 C12 SING N N 4  
YVK C20 C19 SING N N 5  
YVK C20 C21 SING N N 6  
YVK C12 C11 SING N N 7  
YVK C16 C09 SING N N 8  
YVK C19 C18 SING N N 9  
YVK C21 C22 SING N N 10 
YVK C18 N23 SING N N 11 
YVK C18 C17 SING N N 12 
YVK C09 C10 SING N N 13 
YVK C09 N08 SING N N 14 
YVK C11 C10 SING N N 15 
YVK C22 N23 SING N N 16 
YVK C22 O30 DOUB N N 17 
YVK N23 C24 SING N N 18 
YVK C25 C24 DOUB Y N 19 
YVK C25 C26 SING Y N 20 
YVK C17 N08 SING Y N 21 
YVK C17 N31 DOUB Y N 22 
YVK N08 C07 SING Y N 23 
YVK C24 C29 SING Y N 24 
YVK C26 C27 DOUB Y N 25 
YVK N31 C06 SING Y N 26 
YVK C07 C32 DOUB Y N 27 
YVK C07 C06 SING Y N 28 
YVK C32 C33 SING Y N 29 
YVK C06 C05 DOUB Y N 30 
YVK C29 C28 DOUB Y N 31 
YVK C27 C28 SING Y N 32 
YVK C33 C04 DOUB Y N 33 
YVK C05 C04 SING Y N 34 
YVK C04 C03 SING N N 35 
YVK C01 C02 SING N N 36 
YVK C03 C02 DOUB Y N 37 
YVK C03 C34 SING Y N 38 
YVK C02 O37 SING Y N 39 
YVK C34 C35 SING N N 40 
YVK C34 N36 DOUB Y N 41 
YVK O37 N36 SING Y N 42 
YVK C10 H1  SING N N 43 
YVK C10 H2  SING N N 44 
YVK C15 H3  SING N N 45 
YVK C15 H4  SING N N 46 
YVK C20 H5  SING N N 47 
YVK C20 H6  SING N N 48 
YVK C21 H7  SING N N 49 
YVK C21 H8  SING N N 50 
YVK C26 H9  SING N N 51 
YVK C28 H10 SING N N 52 
YVK C01 H11 SING N N 53 
YVK C01 H12 SING N N 54 
YVK C01 H13 SING N N 55 
YVK C05 H14 SING N N 56 
YVK C09 H15 SING N N 57 
YVK C11 H16 SING N N 58 
YVK C11 H17 SING N N 59 
YVK C12 H18 SING N N 60 
YVK C14 H19 SING N N 61 
YVK C14 H20 SING N N 62 
YVK C14 H21 SING N N 63 
YVK C16 H22 SING N N 64 
YVK C16 H23 SING N N 65 
YVK C18 H24 SING N N 66 
YVK C19 H25 SING N N 67 
YVK C19 H26 SING N N 68 
YVK C25 H27 SING N N 69 
YVK C27 H28 SING N N 70 
YVK C29 H29 SING N N 71 
YVK C32 H30 SING N N 72 
YVK C33 H31 SING N N 73 
YVK C35 H32 SING N N 74 
YVK C35 H33 SING N N 75 
YVK C35 H34 SING N N 76 
# 
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 
YVK SMILES           ACDLabs              12.01 "Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccccc3)n(C3CCC(OC)CC3)c2cc1"                                                                                                                                                      
YVK InChI            InChI                1.06  "InChI=1S/C30H34N4O3/c1-19-29(20(2)37-32-19)21-12-17-26-25(18-21)31-30(34(26)23-13-15-24(36-3)16-14-23)27-10-7-11-28(35)33(27)22-8-5-4-6-9-22/h4-6,8-9,12,17-18,23-24,27H,7,10-11,13-16H2,1-3H3/t23-,24+,27-/m0/s1" 
YVK InChIKey         InChI                1.06  YQBUUWAEHZBNID-XFAFFCHDSA-N                                                                                                                                                                                         
YVK SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5CCCC(=O)N5c6ccccc6"                                                                                                                                       
YVK SMILES           CACTVS               3.385 "CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccccc6"                                                                                                                                             
YVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N5c6ccccc6"                                                                                                                                               
YVK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(=O)N5c6ccccc6"                                                                                                                                                    
# 
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 
YVK "SYSTEMATIC NAME" ACDLabs              12.01 "(6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one" 
YVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6~{S})-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-phenyl-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 
YVK "Create component" 2023-02-23 RCSB 
YVK "Initial release"  2024-02-28 RCSB 
# 
