data_DLC # _chem_comp.id DLC _chem_comp.name "(3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H49 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2023-05-10 _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 547.768 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DLC _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 5GIC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DLC O3 O1 O 0 1 N N N -11.937 -2.941 -8.297 5.073 -3.245 0.540 O3 DLC 1 DLC C24 C1 C 0 1 N N N -12.258 -1.964 -7.635 4.174 -2.597 1.032 C24 DLC 2 DLC C23 C2 C 0 1 N N R -11.936 -1.809 -6.179 2.994 -3.180 1.779 C23 DLC 3 DLC O4 O2 O 0 1 N N N -12.897 -2.497 -5.379 2.458 -4.300 1.071 O4 DLC 4 DLC C37 C3 C 0 1 N N N -10.541 -2.326 -5.860 3.405 -3.587 3.195 C37 DLC 5 DLC C22 C4 C 0 1 N N N -12.088 -0.312 -5.946 1.967 -2.026 1.824 C22 DLC 6 DLC C21 C5 C 0 1 N N S -12.829 0.263 -7.157 2.879 -0.786 1.694 C21 DLC 7 DLC N N1 N 0 1 N N N -12.926 -0.892 -8.048 4.084 -1.256 1.000 N DLC 8 DLC C25 C6 C 0 1 N N N -13.760 -0.692 -9.229 5.061 -0.377 0.352 C25 DLC 9 DLC C26 C7 C 0 1 N N N -12.855 -0.897 -10.440 4.624 -0.104 -1.089 C26 DLC 10 DLC C29 C8 C 0 1 Y N N -12.004 0.340 -10.617 5.691 0.692 -1.795 C29 DLC 11 DLC C34 C9 C 0 1 Y N N -10.620 0.233 -10.713 6.760 0.044 -2.384 C34 DLC 12 DLC C33 C10 C 0 1 Y N N -9.838 1.373 -10.873 7.740 0.774 -3.032 C33 DLC 13 DLC C32 C11 C 0 1 Y N N -10.444 2.622 -10.941 7.650 2.152 -3.089 C32 DLC 14 DLC C31 C12 C 0 1 Y N N -11.829 2.728 -10.846 6.580 2.800 -2.500 C31 DLC 15 DLC C30 C13 C 0 1 Y N N -12.611 1.589 -10.687 5.598 2.070 -1.857 C30 DLC 16 DLC C20 C14 C 0 1 N N N -14.230 0.723 -6.740 2.181 0.301 0.873 C20 DLC 17 DLC C19 C15 C 0 1 N N R -14.142 2.203 -6.355 0.930 0.776 1.615 C19 DLC 18 DLC C36 C16 C 0 1 N N N -13.307 2.886 -7.443 1.341 1.456 2.922 C36 DLC 19 DLC C9 C17 C 0 1 N N R -15.507 2.869 -6.077 0.166 1.771 0.740 C9 DLC 20 DLC C3 C18 C 0 1 N N R -15.469 4.340 -5.653 -1.153 2.147 1.397 C3 DLC 21 DLC C35 C19 C 0 1 N N N -14.331 4.579 -4.662 -1.690 0.946 2.178 C35 DLC 22 DLC C2 C20 C 0 1 N N S -16.775 4.529 -4.898 -2.087 2.428 0.185 C2 DLC 23 DLC C7 C21 C 0 1 N N N -16.914 3.263 -4.062 -1.776 1.230 -0.715 C7 DLC 24 DLC C8 C22 C 0 1 N N N -16.290 2.177 -4.953 -0.229 1.112 -0.607 C8 DLC 25 DLC C4 C23 C 0 1 N N N -15.438 5.361 -6.786 -1.188 3.365 2.292 C4 DLC 26 DLC C5 C24 C 0 1 N N N -15.566 6.791 -6.266 -2.595 3.449 2.905 C5 DLC 27 DLC C6 C25 C 0 1 N N N -16.796 6.992 -5.385 -3.676 3.557 1.832 C6 DLC 28 DLC C1 C26 C 0 1 N N N -16.793 5.931 -4.318 -3.472 2.501 0.754 C1 DLC 29 DLC C10 C27 C 0 1 N N N -16.799 6.395 -3.048 -4.456 1.699 0.346 C10 DLC 30 DLC C11 C28 C 0 1 N N N -16.765 5.670 -1.784 -4.352 1.012 -0.943 C11 DLC 31 DLC C12 C29 C 0 1 N N N -16.635 6.356 -0.629 -5.282 0.102 -1.300 C12 DLC 32 DLC C17 C30 C 0 1 N N N -16.583 5.672 0.505 -5.209 -0.617 -2.589 C17 DLC 33 DLC C18 C31 C 0 1 N N N -16.067 4.465 0.494 -4.896 0.011 -3.722 C18 DLC 34 DLC C16 C32 C 0 1 N N S -17.090 6.244 1.788 -5.507 -2.102 -2.560 C16 DLC 35 DLC O1 O3 O 0 1 N N N -16.629 5.431 2.872 -4.416 -2.801 -1.957 O1 DLC 36 DLC C15 C33 C 0 1 N N N -16.510 7.641 1.909 -6.780 -2.323 -1.736 C15 DLC 37 DLC C14 C34 C 0 1 N N R -16.992 8.475 0.730 -6.590 -1.756 -0.328 C14 DLC 38 DLC O2 O4 O 0 1 N N N -18.420 8.538 0.806 -7.721 -2.095 0.477 O2 DLC 39 DLC C13 C35 C 0 1 N N N -16.556 7.871 -0.612 -6.450 -0.236 -0.395 C13 DLC 40 DLC H1 H1 H 0 1 N N N -12.680 -2.390 -4.460 3.082 -5.031 0.962 H1 DLC 41 DLC H2 H2 H 0 1 N N N -10.338 -2.197 -4.787 3.792 -2.717 3.726 H2 DLC 42 DLC H3 H3 H 0 1 N N N -10.477 -3.393 -6.120 2.539 -3.980 3.726 H3 DLC 43 DLC H4 H4 H 0 1 N N N -9.799 -1.762 -6.443 4.178 -4.354 3.143 H4 DLC 44 DLC H5 H5 H 0 1 N N N -11.097 0.157 -5.853 1.272 -2.089 0.987 H5 DLC 45 DLC H6 H6 H 0 1 N N N -12.667 -0.130 -5.029 1.431 -2.018 2.773 H6 DLC 46 DLC H7 H7 H 0 1 N N N -12.262 1.089 -7.611 3.140 -0.404 2.680 H7 DLC 47 DLC H8 H8 H 0 1 N N N -14.175 0.327 -9.233 5.121 0.564 0.898 H8 DLC 48 DLC H9 H9 H 0 1 N N N -14.582 -1.423 -9.241 6.038 -0.860 0.350 H9 DLC 49 DLC H10 H10 H 0 1 N N N -13.468 -1.057 -11.339 4.473 -1.050 -1.608 H10 DLC 50 DLC H11 H11 H 0 1 N N N -12.209 -1.772 -10.276 3.692 0.461 -1.085 H11 DLC 51 DLC H12 H12 H 0 1 N N N -10.151 -0.738 -10.663 6.831 -1.033 -2.339 H12 DLC 52 DLC H13 H13 H 0 1 N N N -8.764 1.287 -10.944 8.575 0.268 -3.492 H13 DLC 53 DLC H14 H14 H 0 1 N N N -9.841 3.509 -11.067 8.415 2.723 -3.594 H14 DLC 54 DLC H15 H15 H 0 1 N N N -12.298 3.699 -10.896 6.510 3.877 -2.544 H15 DLC 55 DLC H16 H16 H 0 1 N N N -13.685 1.674 -10.618 4.763 2.576 -1.397 H16 DLC 56 DLC H17 H17 H 0 1 N N N -14.931 0.596 -7.578 2.861 1.141 0.731 H17 DLC 57 DLC H18 H18 H 0 1 N N N -14.577 0.132 -5.879 1.896 -0.104 -0.098 H18 DLC 58 DLC H19 H19 H 0 1 N N N -13.563 2.259 -5.422 0.292 -0.079 1.836 H19 DLC 59 DLC H20 H20 H 0 1 N N N -13.212 3.958 -7.214 1.921 2.352 2.699 H20 DLC 60 DLC H21 H21 H 0 1 N N N -12.307 2.429 -7.479 0.448 1.733 3.484 H21 DLC 61 DLC H22 H22 H 0 1 N N N -13.802 2.762 -8.417 1.945 0.770 3.515 H22 DLC 62 DLC H23 H23 H 0 1 N N N -16.106 2.799 -6.997 0.769 2.662 0.565 H23 DLC 63 DLC H24 H24 H 0 1 N N N -14.380 3.829 -3.859 -1.044 0.752 3.034 H24 DLC 64 DLC H25 H25 H 0 1 N N N -13.366 4.495 -5.184 -2.700 1.160 2.525 H25 DLC 65 DLC H26 H26 H 0 1 N N N -14.427 5.586 -4.230 -1.706 0.069 1.529 H26 DLC 66 DLC H27 H27 H 0 1 N N N -17.577 4.493 -5.650 -1.820 3.366 -0.302 H27 DLC 67 DLC H28 H28 H 0 1 N N N -17.972 3.042 -3.855 -2.259 0.328 -0.338 H28 DLC 68 DLC H29 H29 H 0 1 N N N -16.366 3.356 -3.113 -2.080 1.429 -1.742 H29 DLC 69 DLC H30 H30 H 0 1 N N N -17.083 1.548 -5.384 0.245 1.639 -1.435 H30 DLC 70 DLC H31 H31 H 0 1 N N N -15.610 1.551 -4.356 0.067 0.063 -0.612 H31 DLC 71 DLC H32 H32 H 0 1 N N N -16.273 5.156 -7.473 -0.445 3.263 3.082 H32 DLC 72 DLC H33 H33 H 0 1 N N N -14.485 5.263 -7.327 -0.985 4.261 1.705 H33 DLC 73 DLC H34 H34 H 0 1 N N N -14.669 7.033 -5.677 -2.776 2.556 3.503 H34 DLC 74 DLC H35 H35 H 0 1 N N N -15.635 7.473 -7.126 -2.648 4.325 3.552 H35 DLC 75 DLC H36 H36 H 0 1 N N N -16.761 7.988 -4.919 -4.654 3.416 2.292 H36 DLC 76 DLC H37 H37 H 0 1 N N N -17.708 6.904 -5.994 -3.633 4.547 1.377 H37 DLC 77 DLC H38 H38 H 0 1 N N N -16.835 7.470 -2.956 -5.328 1.556 0.965 H38 DLC 78 DLC H39 H39 H 0 1 N N N -16.843 4.593 -1.772 -3.530 1.232 -1.609 H39 DLC 79 DLC H40 H40 H 0 1 N N N -16.011 3.893 1.408 -4.688 1.071 -3.713 H40 DLC 80 DLC H41 H41 H 0 1 N N N -15.698 4.044 -0.430 -4.850 -0.540 -4.650 H41 DLC 81 DLC H42 H42 H 0 1 N N N -18.189 6.296 1.772 -5.660 -2.466 -3.576 H42 DLC 82 DLC H43 H43 H 0 1 N N N -16.947 5.787 3.693 -3.574 -2.689 -2.420 H43 DLC 83 DLC H44 H44 H 0 1 N N N -15.411 7.587 1.900 -7.617 -1.821 -2.220 H44 DLC 84 DLC H45 H45 H 0 1 N N N -16.847 8.101 2.850 -6.988 -3.391 -1.670 H45 DLC 85 DLC H46 H46 H 0 1 N N N -16.566 9.486 0.814 -5.689 -2.180 0.115 H46 DLC 86 DLC H47 H47 H 0 1 N N N -18.677 8.913 1.640 -7.670 -1.767 1.385 H47 DLC 87 DLC H48 H48 H 0 1 N N N -15.517 8.171 -0.811 -6.267 0.159 0.604 H48 DLC 88 DLC H49 H49 H 0 1 N N N -17.210 8.266 -1.404 -7.365 0.197 -0.799 H49 DLC 89 # 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 DLC C32 C33 DOUB Y N 1 DLC C32 C31 SING Y N 2 DLC C33 C34 SING Y N 3 DLC C31 C30 DOUB Y N 4 DLC C34 C29 DOUB Y N 5 DLC C30 C29 SING Y N 6 DLC C29 C26 SING N N 7 DLC C26 C25 SING N N 8 DLC C25 N SING N N 9 DLC O3 C24 DOUB N N 10 DLC N C24 SING N N 11 DLC N C21 SING N N 12 DLC C24 C23 SING N N 13 DLC C36 C19 SING N N 14 DLC C21 C20 SING N N 15 DLC C21 C22 SING N N 16 DLC C4 C5 SING N N 17 DLC C4 C3 SING N N 18 DLC C20 C19 SING N N 19 DLC C19 C9 SING N N 20 DLC C5 C6 SING N N 21 DLC C23 C22 SING N N 22 DLC C23 C37 SING N N 23 DLC C23 O4 SING N N 24 DLC C9 C3 SING N N 25 DLC C9 C8 SING N N 26 DLC C3 C2 SING N N 27 DLC C3 C35 SING N N 28 DLC C6 C1 SING N N 29 DLC C8 C7 SING N N 30 DLC C2 C1 SING N N 31 DLC C2 C7 SING N N 32 DLC C1 C10 DOUB N Z 33 DLC C10 C11 SING N N 34 DLC C11 C12 DOUB N E 35 DLC C12 C13 SING N N 36 DLC C12 C17 SING N N 37 DLC C13 C14 SING N N 38 DLC C18 C17 DOUB N N 39 DLC C17 C16 SING N N 40 DLC C14 O2 SING N N 41 DLC C14 C15 SING N N 42 DLC C16 C15 SING N N 43 DLC C16 O1 SING N N 44 DLC O4 H1 SING N N 45 DLC C37 H2 SING N N 46 DLC C37 H3 SING N N 47 DLC C37 H4 SING N N 48 DLC C22 H5 SING N N 49 DLC C22 H6 SING N N 50 DLC C21 H7 SING N N 51 DLC C25 H8 SING N N 52 DLC C25 H9 SING N N 53 DLC C26 H10 SING N N 54 DLC C26 H11 SING N N 55 DLC C34 H12 SING N N 56 DLC C33 H13 SING N N 57 DLC C32 H14 SING N N 58 DLC C31 H15 SING N N 59 DLC C30 H16 SING N N 60 DLC C20 H17 SING N N 61 DLC C20 H18 SING N N 62 DLC C19 H19 SING N N 63 DLC C36 H20 SING N N 64 DLC C36 H21 SING N N 65 DLC C36 H22 SING N N 66 DLC C9 H23 SING N N 67 DLC C35 H24 SING N N 68 DLC C35 H25 SING N N 69 DLC C35 H26 SING N N 70 DLC C2 H27 SING N N 71 DLC C7 H28 SING N N 72 DLC C7 H29 SING N N 73 DLC C8 H30 SING N N 74 DLC C8 H31 SING N N 75 DLC C4 H32 SING N N 76 DLC C4 H33 SING N N 77 DLC C5 H34 SING N N 78 DLC C5 H35 SING N N 79 DLC C6 H36 SING N N 80 DLC C6 H37 SING N N 81 DLC C10 H38 SING N N 82 DLC C11 H39 SING N N 83 DLC C18 H40 SING N N 84 DLC C18 H41 SING N N 85 DLC C16 H42 SING N N 86 DLC O1 H43 SING N N 87 DLC C15 H44 SING N N 88 DLC C15 H45 SING N N 89 DLC C14 H46 SING N N 90 DLC O2 H47 SING N N 91 DLC C13 H48 SING N N 92 DLC C13 H49 SING N N 93 # 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 DLC InChI InChI 1.06 "InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12-,27-13+/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1" DLC InChIKey InChI 1.06 KMTLDHCLGFVLKS-YMDIQGDRSA-N DLC SMILES_CANONICAL CACTVS 3.385 "C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc2ccccc2)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C/C=C/5C[C@@H](O)C[C@H](O)C/5=C" DLC SMILES CACTVS 3.385 "C[CH](C[CH]1C[C](C)(O)C(=O)N1CCc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C[CH](O)C5=C" DLC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C[C@H]1C[C@@](C(=O)N1CCc2ccccc2)(C)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C/C=C/5\C[C@H](C[C@@H](C5=C)O)O)C" DLC SMILES "OpenEye OEToolkits" 2.0.7 "CC(CC1CC(C(=O)N1CCc2ccccc2)(C)O)C3CCC4C3(CCCC4=CC=C5CC(CC(C5=C)O)O)C" # _pdbx_chem_comp_identifier.comp_id DLC _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 "(3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-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 DLC "Create component" 2015-02-12 PDBJ DLC "Initial release" 2016-12-07 RCSB DLC "Modify coordinates" 2023-05-10 PDBJ DLC "Modify formula" 2023-05-10 PDBJ DLC "Modify linking type" 2023-05-10 PDBJ DLC "Modify model coordinates code" 2023-05-10 PDBJ DLC "Modify name" 2023-05-10 PDBJ #