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 #