data_AYK
# 
_chem_comp.id                                    AYK 
_chem_comp.name                                  
"(3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H41 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-31 
_chem_comp.pdbx_modified_date                    2018-02-02 
_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                        415.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AYK 
_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        5OW7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AYK C4  C1  C 0 1 N N N -35.634 19.537 -5.486  4.949  0.113  -0.095 C4  AYK 1  
AYK C5  C2  C 0 1 N N N -37.130 19.389 -5.667  6.267  0.030  0.648  C5  AYK 2  
AYK C6  C3  C 0 1 N N S -37.915 20.601 -5.193  6.551  1.395  1.282  C6  AYK 3  
AYK C7  C4  C 0 1 N N N -34.893 18.417 -5.204  4.003  -0.840 0.033  C7  AYK 4  
AYK C8  C5  C 0 1 N N N -33.905 21.018 -6.447  4.208  1.182  -2.177 C8  AYK 5  
AYK C10 C6  C 0 1 N N N -33.484 18.321 -4.957  2.742  -0.725 -0.702 C10 AYK 6  
AYK C11 C7  C 0 1 N N N -32.752 17.202 -4.839  1.807  -1.666 -0.575 C11 AYK 7  
AYK C12 C8  C 0 1 N N S -31.257 17.218 -4.585  0.497  -1.602 -1.302 C12 AYK 8  
AYK C13 C9  C 0 1 N N S -30.501 16.847 -5.909  -0.595 -1.629 -0.195 C13 AYK 9  
AYK C14 C10 C 0 1 N N N -30.977 15.433 -6.312  -0.538 -2.985 0.470  C14 AYK 10 
AYK C15 C11 C 0 1 N N N -32.501 15.320 -6.453  0.790  -3.068 1.241  C15 AYK 11 
AYK C1  C12 C 0 1 N N N -37.326 21.874 -5.776  6.579  2.474  0.198  C1  AYK 12 
AYK C2  C13 C 0 1 N N N -35.870 22.043 -5.359  5.183  2.632  -0.413 C2  AYK 13 
AYK C3  C14 C 0 1 N N N -35.051 20.860 -5.797  4.747  1.292  -0.963 C3  AYK 14 
AYK O9  O1  O 0 1 N N N -37.962 20.648 -3.757  7.816  1.357  1.946  O9  AYK 15 
AYK C16 C15 C 0 1 N N N -33.227 15.815 -5.190  1.997  -2.888 0.314  C16 AYK 16 
AYK C17 C16 C 0 1 N N S -29.022 16.932 -5.365  -1.861 -1.246 -0.946 C17 AYK 17 
AYK C18 C17 C 0 1 N N N -29.026 18.199 -4.455  -1.383 -0.317 -2.093 C18 AYK 18 
AYK C19 C18 C 0 1 N N N -30.496 18.452 -4.058  0.169  -0.286 -2.012 C19 AYK 19 
AYK C20 C19 C 0 1 N N S -27.767 16.854 -6.332  -2.822 -0.498 -0.021 C20 AYK 20 
AYK C21 C20 C 0 1 N N N -27.580 18.155 -7.133  -4.087 -0.122 -0.795 C21 AYK 21 
AYK C22 C21 C 0 1 N N N -26.494 16.514 -5.561  -3.195 -1.395 1.161  C22 AYK 22 
AYK C23 C22 C 0 1 N N N -26.567 18.070 -8.256  -5.033 0.615  0.116  C23 AYK 23 
AYK O24 O2  O 0 1 N N N -27.986 15.788 -7.288  -2.190 0.689  0.463  O24 AYK 24 
AYK N25 N1  N 0 1 N N N -26.957 17.404 -9.345  -6.221 1.047  -0.352 N25 AYK 25 
AYK C26 C23 C 0 1 N N N -26.052 17.038 -10.439 -7.141 1.764  0.534  C26 AYK 26 
AYK C27 C24 C 0 1 N N N -25.819 18.222 -11.349 -8.062 2.657  -0.301 C27 AYK 27 
AYK C28 C25 C 0 1 N N N -26.621 15.857 -11.185 -7.983 0.756  1.318  C28 AYK 28 
AYK C30 C26 C 0 1 N N N -30.811 17.840 -7.053  -0.282 -0.554 0.848  C30 AYK 29 
AYK O31 O3  O 0 1 N N N -25.463 18.602 -8.166  -4.727 0.821  1.272  O31 AYK 30 
AYK H1  H1  H 0 1 N N N -37.339 19.234 -6.736  6.203  -0.730 1.426  H1  AYK 31 
AYK H2  H2  H 0 1 N N N -37.466 18.510 -5.096  7.066  -0.225 -0.049 H2  AYK 32 
AYK H3  H3  H 0 1 N N N -38.942 20.503 -5.576  5.769  1.629  2.004  H3  AYK 33 
AYK H4  H4  H 0 1 N N N -35.442 17.488 -5.163  4.177  -1.689 0.678  H4  AYK 34 
AYK H5  H5  H 0 1 N N N -33.544 22.011 -6.671  3.907  0.214  -2.548 H5  AYK 35 
AYK H6  H6  H 0 1 N N N -33.333 20.154 -6.752  4.073  2.061  -2.789 H6  AYK 36 
AYK H7  H7  H 0 1 N N N -32.951 19.255 -4.854  2.569  0.124  -1.347 H7  AYK 37 
AYK H8  H8  H 0 1 N N N -31.050 16.402 -3.878  0.393  -2.445 -1.984 H8  AYK 38 
AYK H9  H9  H 0 1 N N N -30.644 14.721 -5.543  -1.374 -3.094 1.160  H9  AYK 39 
AYK H10 H10 H 0 1 N N N -30.517 15.172 -7.277  -0.577 -3.769 -0.286 H10 AYK 40 
AYK H11 H11 H 0 1 N N N -32.826 15.926 -7.312  0.806  -2.290 2.005  H11 AYK 41 
AYK H12 H12 H 0 1 N N N -32.766 14.267 -6.627  0.859  -4.041 1.726  H12 AYK 42 
AYK H13 H13 H 0 1 N N N -37.906 22.737 -5.416  6.892  3.422  0.635  H13 AYK 43 
AYK H14 H14 H 0 1 N N N -37.383 21.827 -6.874  7.284  2.184  -0.580 H14 AYK 44 
AYK H15 H15 H 0 1 N N N -35.816 22.134 -4.264  4.480  2.955  0.355  H15 AYK 45 
AYK H16 H16 H 0 1 N N N -35.465 22.954 -5.823  5.214  3.368  -1.215 H16 AYK 46 
AYK H17 H17 H 0 1 N N N -38.334 19.839 -3.425  7.870  0.698  2.651  H17 AYK 47 
AYK H18 H18 H 0 1 N N N -34.311 15.836 -5.376  2.108  -3.777 -0.307 H18 AYK 48 
AYK H19 H19 H 0 1 N N N -33.012 15.133 -4.354  2.895  -2.756 0.916  H19 AYK 49 
AYK H20 H20 H 0 1 N N N -28.914 16.078 -4.680  -2.342 -2.135 -1.354 H20 AYK 50 
AYK H21 H21 H 0 1 N N N -28.415 18.023 -3.557  -1.700 -0.718 -3.056 H21 AYK 51 
AYK H22 H22 H 0 1 N N N -28.628 19.063 -5.006  -1.785 0.686  -1.954 H22 AYK 52 
AYK H23 H23 H 0 1 N N N -30.873 19.372 -4.529  0.509  0.566  -1.423 H23 AYK 53 
AYK H24 H24 H 0 1 N N N -30.595 18.532 -2.965  0.608  -0.266 -3.010 H24 AYK 54 
AYK H25 H25 H 0 1 N N N -27.254 18.942 -6.437  -3.821 0.517  -1.637 H25 AYK 55 
AYK H26 H26 H 0 1 N N N -28.552 18.431 -7.569  -4.569 -1.027 -1.164 H26 AYK 56 
AYK H27 H27 H 0 1 N N N -26.291 17.302 -4.821  -2.293 -1.662 1.713  H27 AYK 57 
AYK H28 H28 H 0 1 N N N -26.624 15.552 -5.045  -3.879 -0.861 1.820  H28 AYK 58 
AYK H29 H29 H 0 1 N N N -25.649 16.443 -6.262  -3.677 -2.300 0.792  H29 AYK 59 
AYK H30 H30 H 0 1 N N N -28.106 14.967 -6.825  -1.925 1.306  -0.233 H30 AYK 60 
AYK H31 H31 H 0 1 N N N -27.919 17.140 -9.419  -6.466 0.883  -1.276 H31 AYK 61 
AYK H32 H32 H 0 1 N N N -25.084 16.739 -10.011 -6.571 2.380  1.229  H32 AYK 62 
AYK H33 H33 H 0 1 N N N -25.405 19.058 -10.766 -8.632 2.041  -0.996 H33 AYK 63 
AYK H34 H34 H 0 1 N N N -25.110 17.941 -12.141 -8.746 3.190  0.358  H34 AYK 64 
AYK H35 H35 H 0 1 N N N -26.773 18.529 -11.803 -7.462 3.375  -0.860 H35 AYK 65 
AYK H36 H36 H 0 1 N N N -26.774 15.021 -10.487 -7.328 0.120  1.913  H36 AYK 66 
AYK H37 H37 H 0 1 N N N -27.584 16.138 -11.637 -8.668 1.289  1.978  H37 AYK 67 
AYK H38 H38 H 0 1 N N N -25.920 15.551 -11.976 -8.554 0.140  0.623  H38 AYK 68 
AYK H39 H39 H 0 1 N N N -30.473 18.847 -6.767  -1.056 -0.555 1.615  H39 AYK 69 
AYK H40 H40 H 0 1 N N N -30.286 17.522 -7.966  0.685  -0.764 1.307  H40 AYK 70 
AYK H41 H41 H 0 1 N N N -31.895 17.857 -7.240  -0.250 0.422  0.365  H41 AYK 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 
AYK C27 C26 SING N N 1  
AYK C28 C26 SING N N 2  
AYK C26 N25 SING N N 3  
AYK N25 C23 SING N N 4  
AYK C23 O31 DOUB N N 5  
AYK C23 C21 SING N N 6  
AYK O24 C20 SING N N 7  
AYK C21 C20 SING N N 8  
AYK C30 C13 SING N N 9  
AYK C15 C14 SING N N 10 
AYK C15 C16 SING N N 11 
AYK C8  C3  DOUB N N 12 
AYK C20 C22 SING N N 13 
AYK C20 C17 SING N N 14 
AYK C14 C13 SING N N 15 
AYK C13 C17 SING N N 16 
AYK C13 C12 SING N N 17 
AYK C3  C4  SING N N 18 
AYK C3  C2  SING N N 19 
AYK C1  C2  SING N N 20 
AYK C1  C6  SING N N 21 
AYK C5  C4  SING N N 22 
AYK C5  C6  SING N N 23 
AYK C4  C7  DOUB N Z 24 
AYK C17 C18 SING N N 25 
AYK C7  C10 SING N N 26 
AYK C6  O9  SING N N 27 
AYK C16 C11 SING N N 28 
AYK C10 C11 DOUB N E 29 
AYK C11 C12 SING N N 30 
AYK C12 C19 SING N N 31 
AYK C18 C19 SING N N 32 
AYK C5  H1  SING N N 33 
AYK C5  H2  SING N N 34 
AYK C6  H3  SING N N 35 
AYK C7  H4  SING N N 36 
AYK C8  H5  SING N N 37 
AYK C8  H6  SING N N 38 
AYK C10 H7  SING N N 39 
AYK C12 H8  SING N N 40 
AYK C14 H9  SING N N 41 
AYK C14 H10 SING N N 42 
AYK C15 H11 SING N N 43 
AYK C15 H12 SING N N 44 
AYK C1  H13 SING N N 45 
AYK C1  H14 SING N N 46 
AYK C2  H15 SING N N 47 
AYK C2  H16 SING N N 48 
AYK O9  H17 SING N N 49 
AYK C16 H18 SING N N 50 
AYK C16 H19 SING N N 51 
AYK C17 H20 SING N N 52 
AYK C18 H21 SING N N 53 
AYK C18 H22 SING N N 54 
AYK C19 H23 SING N N 55 
AYK C19 H24 SING N N 56 
AYK C21 H25 SING N N 57 
AYK C21 H26 SING N N 58 
AYK C22 H27 SING N N 59 
AYK C22 H28 SING N N 60 
AYK C22 H29 SING N N 61 
AYK O24 H30 SING N N 62 
AYK N25 H31 SING N N 63 
AYK C26 H32 SING N N 64 
AYK C27 H33 SING N N 65 
AYK C27 H34 SING N N 66 
AYK C27 H35 SING N N 67 
AYK C28 H36 SING N N 68 
AYK C28 H37 SING N N 69 
AYK C28 H38 SING N N 70 
AYK C30 H39 SING N N 71 
AYK C30 H40 SING N N 72 
AYK C30 H41 SING N N 73 
# 
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 
AYK InChI            InChI                1.03  
"InChI=1S/C26H41NO3/c1-17(2)27-24(29)16-26(5,30)23-13-12-22-19(7-6-14-25(22,23)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-23,28,30H,3,6-8,11-16H2,1-2,4-5H3,(H,27,29)/b19-9+,20-10-/t21-,22-,23-,25-,26-/m0/s1" 
AYK InChIKey         InChI                1.03  CSLRSUXCVDRFJS-YDGCZWIRSA-N 
AYK SMILES_CANONICAL CACTVS               3.385 "CC(C)NC(=O)C[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C" 
AYK SMILES           CACTVS               3.385 "CC(C)NC(=O)C[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C" 
AYK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O" 
AYK SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)NC(=O)CC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)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 
AYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
"(3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AYK "Create component" 2017-08-31 EBI  
AYK "Initial release"  2018-02-07 RCSB 
# 
