data_UYU
# 
_chem_comp.id                                    UYU 
_chem_comp.name                                  "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H45 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-15 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        415.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UYU 
_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        8CKC 
_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.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 
UYU C1  C1  C 0 1 N N R -26.837 16.639 -6.207  -3.005 0.770  -0.126 C1  UYU 1  
UYU C2  C2  C 0 1 N N N -26.386 17.810 -7.087  -4.264 0.383  0.653  C2  UYU 2  
UYU C3  C3  C 0 1 N N N -26.115 17.279 -8.517  -5.162 -0.488 -0.227 C3  UYU 3  
UYU C4  C4  C 0 1 N N N -25.332 18.303 -9.356  -6.420 -0.875 0.552  C4  UYU 4  
UYU C5  C5  C 0 1 N N N -24.903 17.758 -10.737 -7.319 -1.745 -0.328 C5  UYU 5  
UYU C6  C6  C 0 1 N N N -24.802 18.889 -11.754 -7.716 -0.963 -1.582 C6  UYU 6  
UYU C8  C7  C 0 1 N N R -27.964 16.940 -5.178  -2.051 1.534  0.793  C8  UYU 7  
UYU C9  C8  C 0 1 N N R -29.362 16.830 -5.699  -0.762 1.866  0.057  C9  UYU 8  
UYU C12 C9  C 0 1 N N N -29.470 18.670 -4.136  -0.063 0.577  1.939  C12 UYU 9  
UYU C19 C10 C 0 1 N N N -33.788 18.484 -5.260  3.825  0.985  -0.037 C19 UYU 10 
UYU C24 C11 C 0 1 N N S -34.597 22.324 -5.272  4.928  -2.489 0.565  C24 UYU 11 
UYU C25 C12 C 0 1 N N N -33.901 20.982 -5.550  4.508  -1.119 1.059  C25 UYU 12 
UYU C26 C13 C 0 1 N N N -32.823 21.095 -6.619  3.950  -0.949 2.257  C26 UYU 13 
UYU N   N1  N 0 1 N N N -23.598 17.128 -10.617 -6.592 -2.961 -0.719 N   UYU 14 
UYU C   C14 C 0 1 N N N -25.606 16.140 -5.455  -3.392 1.656  -1.312 C   UYU 15 
UYU O   O1  O 0 1 N N N -36.631 21.034 -3.810  7.635  -1.352 -1.781 O   UYU 16 
UYU C10 C15 C 0 1 N N N -29.641 17.758 -6.892  -0.446 0.748  -0.938 C10 UYU 17 
UYU C11 C16 C 0 1 N N S -30.105 17.304 -4.451  0.305  1.859  1.189  C11 UYU 18 
UYU C13 C17 C 0 1 N N N -27.926 18.358 -4.524  -1.616 0.640  1.983  C13 UYU 19 
UYU C14 C18 C 0 1 N N N -31.619 17.264 -4.601  1.632  1.873  0.490  C14 UYU 20 
UYU C15 C19 C 0 1 N N N -32.203 16.114 -5.357  1.862  3.053  -0.443 C15 UYU 21 
UYU C16 C20 C 0 1 N N N -31.337 15.430 -6.316  0.682  3.224  -1.399 C16 UYU 22 
UYU C17 C21 C 0 1 N N N -29.857 15.400 -6.031  -0.664 3.195  -0.655 C17 UYU 23 
UYU C18 C22 C 0 1 N N N -32.293 18.607 -4.868  2.545  0.919  0.673  C18 UYU 24 
UYU C20 C23 C 0 1 N N N -34.542 19.822 -5.419  4.749  0.020  0.148  C20 UYU 25 
UYU C21 C24 C 0 1 N N N -36.020 19.718 -5.785  6.085  0.051  -0.568 C21 UYU 26 
UYU C22 C25 C 0 1 N N R -36.693 20.975 -5.231  6.356  -1.343 -1.144 C22 UYU 27 
UYU C23 C26 C 0 1 N N N -35.989 22.151 -5.866  6.339  -2.380 -0.020 C23 UYU 28 
UYU C7  C27 C 0 1 N N N -25.937 16.789 -11.292 -8.577 -2.132 0.451  C7  UYU 29 
UYU O1  O2  O 0 1 N N N -33.925 23.441 -5.797  4.020  -2.935 -0.445 O1  UYU 30 
UYU H1  H1  H 0 1 N N N -27.188 15.831 -6.866  -2.513 -0.132 -0.492 H1  UYU 31 
UYU H2  H2  H 0 1 N N N -25.466 18.250 -6.675  -3.981 -0.174 1.546  H2  UYU 32 
UYU H3  H3  H 0 1 N N N -27.176 18.575 -7.119  -4.803 1.285  0.943  H3  UYU 33 
UYU H4  H4  H 0 1 N N N -27.076 17.072 -9.010  -5.445 0.069  -1.121 H4  UYU 34 
UYU H5  H5  H 0 1 N N N -25.530 16.350 -8.449  -4.623 -1.390 -0.517 H5  UYU 35 
UYU H6  H6  H 0 1 N N N -24.429 18.594 -8.799  -6.137 -1.432 1.446  H6  UYU 36 
UYU H7  H7  H 0 1 N N N -25.968 19.187 -9.511  -6.959 0.027  0.842  H7  UYU 37 
UYU H8  H8  H 0 1 N N N -24.065 19.629 -11.409 -8.356 -1.584 -2.210 H8  UYU 38 
UYU H9  H9  H 0 1 N N N -24.485 18.481 -12.725 -8.255 -0.062 -1.292 H9  UYU 39 
UYU H10 H10 H 0 1 N N N -25.784 19.373 -11.862 -6.819 -0.688 -2.138 H10 UYU 40 
UYU H11 H11 H 0 1 N N N -27.855 16.210 -4.362  -2.526 2.445  1.157  H11 UYU 41 
UYU H12 H12 H 0 1 N N N -29.579 18.936 -3.074  0.272  -0.302 1.389  H12 UYU 42 
UYU H13 H13 H 0 1 N N N -29.894 19.471 -4.760  0.355  0.585  2.945  H13 UYU 43 
UYU H14 H14 H 0 1 N N N -34.269 17.529 -5.411  4.028  1.806  -0.709 H14 UYU 44 
UYU H16 H16 H 0 1 N N N -34.701 22.432 -4.182  4.928  -3.195 1.395  H16 UYU 45 
UYU H18 H18 H 0 1 N N N -32.625 22.048 -7.087  3.661  0.039  2.583  H18 UYU 46 
UYU H19 H19 H 0 1 N N N -32.257 20.222 -6.909  3.786  -1.800 2.902  H19 UYU 47 
UYU H21 H21 H 0 1 N N N -23.647 16.382 -9.952  -6.318 -3.495 0.092  H21 UYU 48 
UYU H22 H22 H 0 1 N N N -23.321 16.764 -11.506 -7.140 -3.522 -1.353 H22 UYU 49 
UYU H24 H24 H 0 1 N N N -25.888 15.296 -4.809  -2.496 1.932  -1.867 H24 UYU 50 
UYU H25 H25 H 0 1 N N N -24.844 15.811 -6.177  -4.072 1.112  -1.966 H25 UYU 51 
UYU H26 H26 H 0 1 N N N -25.199 16.954 -4.837  -3.884 2.558  -0.946 H26 UYU 52 
UYU H27 H27 H 0 1 N N N -37.081 20.283 -3.441  7.717  -0.721 -2.509 H27 UYU 53 
UYU H28 H28 H 0 1 N N N -29.290 18.774 -6.657  -1.186 0.754  -1.739 H28 UYU 54 
UYU H29 H29 H 0 1 N N N -29.111 17.383 -7.780  0.547  0.906  -1.360 H29 UYU 55 
UYU H30 H30 H 0 1 N N N -30.722 17.781 -7.093  -0.474 -0.214 -0.425 H30 UYU 56 
UYU H31 H31 H 0 1 N N N -29.837 16.623 -3.630  0.193  2.730  1.834  H31 UYU 57 
UYU H32 H32 H 0 1 N N N -27.293 18.354 -3.625  -1.947 1.082  2.923  H32 UYU 58 
UYU H33 H33 H 0 1 N N N -27.546 19.105 -5.237  -2.035 -0.361 1.872  H33 UYU 59 
UYU H35 H35 H 0 1 N N N -33.075 16.492 -5.911  1.978  3.961  0.148  H35 UYU 60 
UYU H36 H36 H 0 1 N N N -32.533 15.368 -4.619  2.770  2.883  -1.022 H36 UYU 61 
UYU H37 H37 H 0 1 N N N -31.473 15.922 -7.290  0.781  4.178  -1.918 H37 UYU 62 
UYU H38 H38 H 0 1 N N N -31.680 14.387 -6.381  0.700  2.419  -2.133 H38 UYU 63 
UYU H39 H39 H 0 1 N N N -29.663 14.737 -5.175  -1.482 3.294  -1.368 H39 UYU 64 
UYU H40 H40 H 0 1 N N N -29.322 15.023 -6.915  -0.703 4.007  0.070  H40 UYU 65 
UYU H41 H41 H 0 1 N N N -31.778 19.553 -4.791  2.342  0.099  1.345  H41 UYU 66 
UYU H44 H44 H 0 1 N N N -36.139 19.673 -6.878  6.051  0.782  -1.376 H44 UYU 67 
UYU H45 H45 H 0 1 N N N -36.462 18.819 -5.331  6.873  0.317  0.136  H45 UYU 68 
UYU H46 H46 H 0 1 N N N -37.743 20.978 -5.558  5.586  -1.589 -1.875 H46 UYU 69 
UYU H47 H47 H 0 1 N N N -36.575 23.064 -5.686  7.034  -2.076 0.763  H47 UYU 70 
UYU H48 H48 H 0 1 N N N -35.902 21.979 -6.949  6.643  -3.349 -0.417 H48 UYU 71 
UYU H49 H49 H 0 1 N N N -26.057 15.943 -10.599 -8.294 -2.689 1.345  H49 UYU 72 
UYU H50 H50 H 0 1 N N N -26.900 17.308 -11.408 -9.116 -1.230 0.741  H50 UYU 73 
UYU H51 H51 H 0 1 N N N -25.601 16.416 -12.271 -9.217 -2.752 -0.176 H51 UYU 74 
UYU H52 H52 H 0 1 N N N -33.065 23.509 -5.400  3.105  -3.017 -0.144 H52 UYU 75 
# 
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 
UYU C6  C5  SING N N 1  
UYU C7  C5  SING N N 2  
UYU C5  N   SING N N 3  
UYU C5  C4  SING N N 4  
UYU C4  C3  SING N N 5  
UYU C3  C2  SING N N 6  
UYU C2  C1  SING N N 7  
UYU C10 C9  SING N N 8  
UYU C26 C25 DOUB N N 9  
UYU C16 C17 SING N N 10 
UYU C16 C15 SING N N 11 
UYU C1  C   SING N N 12 
UYU C1  C8  SING N N 13 
UYU C17 C9  SING N N 14 
UYU C23 C24 SING N N 15 
UYU C23 C22 SING N N 16 
UYU O1  C24 SING N N 17 
UYU C21 C20 SING N N 18 
UYU C21 C22 SING N N 19 
UYU C9  C8  SING N N 20 
UYU C9  C11 SING N N 21 
UYU C25 C20 SING N N 22 
UYU C25 C24 SING N N 23 
UYU C20 C19 DOUB N Z 24 
UYU C15 C14 SING N N 25 
UYU C19 C18 SING N N 26 
UYU C22 O   SING N N 27 
UYU C8  C13 SING N N 28 
UYU C18 C14 DOUB N E 29 
UYU C14 C11 SING N N 30 
UYU C13 C12 SING N N 31 
UYU C11 C12 SING N N 32 
UYU C1  H1  SING N N 33 
UYU C2  H2  SING N N 34 
UYU C2  H3  SING N N 35 
UYU C3  H4  SING N N 36 
UYU C3  H5  SING N N 37 
UYU C4  H6  SING N N 38 
UYU C4  H7  SING N N 39 
UYU C6  H8  SING N N 40 
UYU C6  H9  SING N N 41 
UYU C6  H10 SING N N 42 
UYU C8  H11 SING N N 43 
UYU C12 H12 SING N N 44 
UYU C12 H13 SING N N 45 
UYU C19 H14 SING N N 46 
UYU C24 H16 SING N N 47 
UYU C26 H18 SING N N 48 
UYU C26 H19 SING N N 49 
UYU N   H21 SING N N 50 
UYU N   H22 SING N N 51 
UYU C   H24 SING N N 52 
UYU C   H25 SING N N 53 
UYU C   H26 SING N N 54 
UYU O   H27 SING N N 55 
UYU C10 H28 SING N N 56 
UYU C10 H29 SING N N 57 
UYU C10 H30 SING N N 58 
UYU C11 H31 SING N N 59 
UYU C13 H32 SING N N 60 
UYU C13 H33 SING N N 61 
UYU C15 H35 SING N N 62 
UYU C15 H36 SING N N 63 
UYU C16 H37 SING N N 64 
UYU C16 H38 SING N N 65 
UYU C17 H39 SING N N 66 
UYU C17 H40 SING N N 67 
UYU C18 H41 SING N N 68 
UYU C21 H44 SING N N 69 
UYU C21 H45 SING N N 70 
UYU C22 H46 SING N N 71 
UYU C23 H47 SING N N 72 
UYU C23 H48 SING N N 73 
UYU C7  H49 SING N N 74 
UYU C7  H50 SING N N 75 
UYU C7  H51 SING N N 76 
UYU O1  H52 SING N N 77 
# 
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 
UYU InChI            InChI                1.06  "InChI=1S/C27H45NO2/c1-18(8-6-14-26(3,4)28)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17,28H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1" 
UYU InChIKey         InChI                1.06  HGOIEBJZJNYVQW-NKMMMXOESA-N                                                                                                                                                                                   
UYU SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCCC(C)(C)N)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C"                                                                                                                             
UYU SMILES           CACTVS               3.385 "C[CH](CCCC(C)(C)N)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C"                                                                                                                                        
UYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCCC(C)(C)N)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C"                                                                                                                          
UYU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCCC(C)(C)N)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           UYU 
_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        "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-6-azanyl-6-methyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UYU "Create component"     2023-02-15 PDBE 
UYU "Modify aromatic_flag" 2023-02-20 PDBE 
UYU "Initial release"      2023-04-26 RCSB 
# 
