data_EIM # _chem_comp.id EIM _chem_comp.name "(1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-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 "C28 H46 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-07 _chem_comp.pdbx_modified_date 2011-09-30 _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 446.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EIM _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 3AX8 _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 EIM C1 C1 C 0 1 N N N 11.733 -0.972 -33.891 0.682 -3.253 -0.830 C1 EIM 1 EIM C2 C2 C 0 1 N N N 12.749 -1.883 -34.641 -0.660 -3.286 -1.580 C2 EIM 2 EIM C3 C3 C 0 1 N N N 13.957 -2.349 -33.792 -1.843 -3.085 -0.635 C3 EIM 3 EIM C4 C4 C 0 1 N N N 13.513 -2.797 -32.415 -1.608 -1.888 0.275 C4 EIM 4 EIM C5 C5 C 0 1 N N S 12.713 -1.704 -31.771 -0.285 -1.872 0.981 C5 EIM 5 EIM C6 C6 C 0 1 N N R 11.370 -1.485 -32.499 0.788 -1.911 -0.145 C6 EIM 6 EIM C7 C7 C 0 1 N N S 12.341 -1.466 -30.333 0.091 -0.578 1.707 C7 EIM 7 EIM C8 C8 C 0 1 N N N 10.848 -1.274 -30.153 1.643 -0.653 1.761 C8 EIM 8 EIM C9 C9 C 0 1 N N R 10.691 -0.508 -31.507 2.076 -1.575 0.591 C9 EIM 9 EIM C10 C10 C 0 1 N N N 13.760 -4.023 -31.894 -2.514 -0.923 0.433 C10 EIM 10 EIM C11 C11 C 0 1 N N N 14.522 -5.057 -32.607 -3.790 -0.991 -0.283 C11 EIM 11 EIM C12 C12 C 0 1 N N N 14.409 -6.389 -32.377 -4.706 -0.014 -0.123 C12 EIM 12 EIM C13 C13 C 0 1 N N N 15.253 -7.345 -33.202 -6.038 -0.048 -0.846 C13 EIM 13 EIM C14 C14 C 0 1 N N R 15.866 -8.461 -32.335 -6.294 1.335 -1.452 C14 EIM 14 EIM C15 C15 C 0 1 N N N 14.824 -9.102 -31.420 -6.274 2.395 -0.350 C15 EIM 15 EIM C16 C16 C 0 1 N N S 14.087 -8.104 -30.541 -4.864 2.504 0.240 C16 EIM 16 EIM C17 C17 C 0 1 N N N 13.527 -6.974 -31.361 -4.463 1.138 0.770 C17 EIM 17 EIM C18 C18 C 0 1 N N N 12.280 -6.543 -31.186 -3.916 0.984 1.976 C18 EIM 18 EIM C19 C19 C 0 1 N N R 9.337 0.124 -31.928 3.042 -0.837 -0.338 C19 EIM 19 EIM C20 C20 C 0 1 N N N 10.534 -2.795 -32.623 0.495 -0.801 -1.157 C20 EIM 20 EIM O21 O21 O 0 1 N N N 13.037 -8.827 -29.896 -3.948 2.920 -0.775 O21 EIM 21 EIM O22 O22 O 0 1 N N N 16.970 -7.967 -31.542 -7.569 1.343 -2.096 O22 EIM 22 EIM C23 C23 C 0 1 N N N 9.221 1.587 -31.462 3.484 -1.776 -1.463 C23 EIM 23 EIM C24 C24 C 0 1 N N N 8.088 -0.627 -31.469 4.267 -0.382 0.458 C24 EIM 24 EIM C25 C25 C 0 1 N N N 6.826 -0.140 -32.191 5.173 0.462 -0.441 C25 EIM 25 EIM C26 C26 C 0 1 N N N 5.671 -1.011 -31.700 6.398 0.918 0.355 C26 EIM 26 EIM C27 C27 C 0 1 N N N 4.275 -0.501 -32.022 7.305 1.762 -0.543 C27 EIM 27 EIM C28 C28 C 0 1 N N N 4.030 -0.336 -33.505 8.588 2.113 0.213 C28 EIM 28 EIM C29 C29 C 0 1 N N N 3.288 -1.511 -31.462 7.656 0.968 -1.803 C29 EIM 29 EIM O30 O30 O 0 1 N N N 4.037 0.764 -31.381 6.625 2.964 -0.911 O30 EIM 30 EIM O31 O31 O 0 1 N N N 13.248 -1.069 -29.330 -0.461 -0.558 3.025 O31 EIM 31 EIM C33 C33 C 0 1 N N N 14.534 -1.601 -29.556 -0.763 0.752 3.509 C33 EIM 32 EIM H1 H1 H 0 1 N N N 12.182 0.026 -33.782 0.711 -4.050 -0.088 H1 EIM 33 EIM H1A H1A H 0 1 N N N 10.811 -0.921 -34.489 1.503 -3.373 -1.536 H1A EIM 34 EIM H2 H2 H 0 1 N N N 12.209 -2.781 -34.976 -0.667 -2.496 -2.331 H2 EIM 35 EIM H2A H2A H 0 1 N N N 13.141 -1.313 -35.496 -0.764 -4.249 -2.080 H2A EIM 36 EIM H3 H3 H 0 1 N N N 14.448 -3.192 -34.301 -2.747 -2.919 -1.221 H3 EIM 37 EIM H3A H3A H 0 1 N N N 14.663 -1.512 -33.685 -1.971 -3.980 -0.025 H3A EIM 38 EIM H5 H5 H 0 1 N N N 13.597 -1.055 -31.854 -0.189 -2.735 1.640 H5 EIM 39 EIM H7 H7 H 0 1 N N N 12.691 -2.398 -29.865 -0.234 0.293 1.138 H7 EIM 40 EIM H8 H8 H 0 1 N N N 10.262 -2.201 -30.068 2.070 0.341 1.631 H8 EIM 41 EIM H8A H8A H 0 1 N N N 10.552 -0.709 -29.257 1.964 -1.078 2.711 H8A EIM 42 EIM H9 H9 H 0 1 N N N 11.156 0.487 -31.443 2.539 -2.483 0.977 H9 EIM 43 EIM H10 H10 H 0 1 N N N 13.379 -4.251 -30.909 -2.307 -0.090 1.089 H10 EIM 44 EIM H11 H11 H 0 1 N N N 15.220 -4.735 -33.366 -3.997 -1.824 -0.939 H11 EIM 45 EIM H13 H13 H 0 1 N N N 14.615 -7.806 -33.970 -6.007 -0.796 -1.638 H13 EIM 46 EIM H13A H13A H 0 0 N N N 16.068 -6.778 -33.675 -6.832 -0.293 -0.140 H13A EIM 47 EIM H14 H14 H 0 1 N N N 16.242 -9.228 -33.028 -5.518 1.559 -2.184 H14 EIM 48 EIM H15 H15 H 0 1 N N N 14.083 -9.613 -32.052 -6.567 3.358 -0.769 H15 EIM 49 EIM H15A H15A H 0 0 N N N 15.340 -9.819 -30.764 -6.975 2.115 0.436 H15A EIM 50 EIM H16 H16 H 0 1 N N N 14.769 -7.653 -29.805 -4.863 3.227 1.056 H16 EIM 51 EIM H18 H18 H 0 1 N N N 11.648 -7.006 -30.443 -3.640 -0.001 2.322 H18 EIM 52 EIM H18A H18A H 0 0 N N N 11.900 -5.730 -31.787 -3.750 1.844 2.607 H18A EIM 53 EIM H19 H19 H 0 1 N N N 9.363 0.059 -33.026 2.542 0.032 -0.765 H19 EIM 54 EIM H20 H20 H 0 1 N N N 10.274 -3.161 -31.619 -0.546 -0.864 -1.474 H20 EIM 55 EIM H20A H20A H 0 0 N N N 9.613 -2.590 -33.188 0.676 0.169 -0.695 H20A EIM 56 EIM H20B H20B H 0 0 N N N 11.125 -3.558 -33.150 1.146 -0.919 -2.023 H20B EIM 57 EIM HO21 HO21 H 0 0 N N N 12.547 -8.239 -29.333 -3.035 3.009 -0.468 HO21 EIM 58 EIM HO22 HO22 H 0 0 N N N 17.327 -8.675 -31.019 -7.653 0.698 -2.811 HO22 EIM 59 EIM H23 H23 H 0 1 N N N 8.251 1.997 -31.779 2.621 -2.047 -2.070 H23 EIM 60 EIM H23A H23A H 0 0 N N N 9.296 1.629 -30.365 4.223 -1.272 -2.086 H23A EIM 61 EIM H23B H23B H 0 0 N N N 10.033 2.179 -31.909 3.923 -2.676 -1.033 H23B EIM 62 EIM H24 H24 H 0 1 N N N 8.224 -1.698 -31.682 3.944 0.214 1.311 H24 EIM 63 EIM H24A H24A H 0 0 N N N 7.959 -0.466 -30.389 4.816 -1.255 0.810 H24A EIM 64 EIM H25 H25 H 0 1 N N N 6.635 0.917 -31.956 5.495 -0.134 -1.294 H25 EIM 65 EIM H25A H25A H 0 0 N N N 6.945 -0.241 -33.280 4.624 1.335 -0.793 H25A EIM 66 EIM H26 H26 H 0 1 N N N 5.778 -1.998 -32.174 6.076 1.514 1.209 H26 EIM 67 EIM H26A H26A H 0 0 N N N 5.752 -1.079 -30.605 6.947 0.045 0.708 H26A EIM 68 EIM H28 H28 H 0 1 N N N 3.007 0.034 -33.669 9.106 1.196 0.493 H28 EIM 69 EIM H28A H28A H 0 0 N N N 4.751 0.385 -33.918 9.233 2.714 -0.427 H28A EIM 70 EIM H28B H28B H 0 0 N N N 4.154 -1.307 -34.007 8.337 2.678 1.110 H28B EIM 71 EIM H29 H29 H 0 1 N N N 2.261 -1.178 -31.675 6.742 0.718 -2.342 H29 EIM 72 EIM H29A H29A H 0 0 N N N 3.460 -2.491 -31.931 8.302 1.570 -2.443 H29A EIM 73 EIM H29B H29B H 0 0 N N N 3.428 -1.596 -30.374 8.175 0.052 -1.523 H29B EIM 74 EIM HO30 HO30 H 0 0 N N N 3.162 1.067 -31.593 6.371 3.518 -0.161 HO30 EIM 75 EIM H33 H33 H 0 1 N N N 15.213 -1.271 -28.756 0.148 1.349 3.533 H33 EIM 76 EIM H33A H33A H 0 0 N N N 14.480 -2.700 -29.562 -1.490 1.225 2.849 H33A EIM 77 EIM H33B H33B H 0 0 N N N 14.912 -1.247 -30.527 -1.178 0.681 4.514 H33B EIM 78 # 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 EIM C1 C2 SING N N 1 EIM C1 C6 SING N N 2 EIM C2 C3 SING N N 3 EIM C3 C4 SING N N 4 EIM C4 C5 SING N N 5 EIM C4 C10 DOUB N N 6 EIM C5 C6 SING N N 7 EIM C5 C7 SING N N 8 EIM C6 C9 SING N N 9 EIM C6 C20 SING N N 10 EIM C7 C8 SING N N 11 EIM C7 O31 SING N E 12 EIM C8 C9 SING N N 13 EIM C9 C19 SING N N 14 EIM C10 C11 SING N N 15 EIM C11 C12 DOUB N N 16 EIM C12 C13 SING N N 17 EIM C12 C17 SING N N 18 EIM C13 C14 SING N N 19 EIM C14 C15 SING N N 20 EIM C14 O22 SING N N 21 EIM C15 C16 SING N N 22 EIM C16 C17 SING N N 23 EIM C16 O21 SING N N 24 EIM C17 C18 DOUB N N 25 EIM C19 C23 SING N N 26 EIM C19 C24 SING N N 27 EIM C24 C25 SING N Z 28 EIM C25 C26 SING N N 29 EIM C26 C27 SING N N 30 EIM C27 C28 SING N N 31 EIM C27 C29 SING N N 32 EIM C27 O30 SING N N 33 EIM O31 C33 SING N N 34 EIM C1 H1 SING N N 35 EIM C1 H1A SING N N 36 EIM C2 H2 SING N N 37 EIM C2 H2A SING N N 38 EIM C3 H3 SING N N 39 EIM C3 H3A SING N N 40 EIM C5 H5 SING N N 41 EIM C7 H7 SING N N 42 EIM C8 H8 SING N N 43 EIM C8 H8A SING N N 44 EIM C9 H9 SING N N 45 EIM C10 H10 SING N N 46 EIM C11 H11 SING N N 47 EIM C13 H13 SING N N 48 EIM C13 H13A SING N N 49 EIM C14 H14 SING N N 50 EIM C15 H15 SING N N 51 EIM C15 H15A SING N N 52 EIM C16 H16 SING N N 53 EIM C18 H18 SING N N 54 EIM C18 H18A SING N N 55 EIM C19 H19 SING N N 56 EIM C20 H20 SING N N 57 EIM C20 H20A SING N N 58 EIM C20 H20B SING N N 59 EIM O21 HO21 SING N N 60 EIM O22 HO22 SING N N 61 EIM C23 H23 SING N N 62 EIM C23 H23A SING N N 63 EIM C23 H23B SING N N 64 EIM C24 H24 SING N N 65 EIM C24 H24A SING N N 66 EIM C25 H25 SING N N 67 EIM C25 H25A SING N N 68 EIM C26 H26 SING N N 69 EIM C26 H26A SING N N 70 EIM C28 H28 SING N N 71 EIM C28 H28A SING N N 72 EIM C28 H28B SING N N 73 EIM C29 H29 SING N N 74 EIM C29 H29A SING N N 75 EIM C29 H29B SING N N 76 EIM O30 HO30 SING N N 77 EIM C33 H33 SING N N 78 EIM C33 H33A SING N N 79 EIM C33 H33B SING N N 80 # 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 EIM SMILES ACDLabs 12.01 "OC3C(=C)/C(=C\C=C1/CCCC2(C(CC(OC)C12)C(C)CCCC(O)(C)C)C)CC(O)C3" EIM SMILES_CANONICAL CACTVS 3.370 "CO[C@H]1C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC\C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)[C@H]12" EIM SMILES CACTVS 3.370 "CO[CH]1C[CH]([CH](C)CCCC(C)(C)O)[C]2(C)CCCC(=CC=C3C[CH](O)C[CH](O)C3=C)[CH]12" EIM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](CCCC(C)(C)O)[C@H]1C[C@@H]([C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC" EIM SMILES "OpenEye OEToolkits" 1.7.0 "CC(CCCC(C)(C)O)C1CC(C2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OC" EIM InChI InChI 1.03 "InChI=1S/C28H46O4/c1-18(9-7-13-27(3,4)31)23-17-25(32-6)26-20(10-8-14-28(23,26)5)11-12-21-15-22(29)16-24(30)19(21)2/h11-12,18,22-26,29-31H,2,7-10,13-17H2,1,3-6H3/b20-11+,21-12-/t18-,22-,23-,24+,25+,26-,28-/m1/s1" EIM InChIKey InChI 1.03 MKYCMLKYANTZFR-GSVKQXOCSA-N # 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 EIM "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,3R,5Z,7E,14beta,15alpha,17alpha)-15-methoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol" EIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-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 EIM "Create component" 2011-04-07 PDBJ EIM "Modify descriptor" 2011-06-04 RCSB #