data_1KG # _chem_comp.id 1KG _chem_comp.name "(3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-05 _chem_comp.pdbx_modified_date 2014-03-21 _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 472.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1KG _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 4JCH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1KG C1 C1 C 0 1 N N N -3.951 15.039 -0.779 -1.210 3.593 -1.023 C1 1KG 1 1KG C2 C2 C 0 1 N N S -4.937 14.102 -0.170 -0.932 2.201 -0.454 C2 1KG 2 1KG C3 C3 C 0 1 N N R -4.188 12.924 0.449 0.201 2.253 0.599 C3 1KG 3 1KG C4 C4 C 0 1 N N S -4.184 11.501 -0.291 1.443 1.562 0.045 C4 1KG 4 1KG C5 C5 C 0 1 N N N -5.432 11.365 -1.154 1.040 0.554 -1.033 C5 1KG 5 1KG C6 C6 C 0 1 N N N -2.878 11.214 -0.973 2.542 2.470 -0.476 C6 1KG 6 1KG C7 C7 C 0 1 N N N -2.905 9.693 -1.379 3.681 1.565 -0.970 C7 1KG 7 1KG C8 C8 C 0 1 N N S -3.128 8.765 -0.157 4.192 0.646 0.136 C8 1KG 8 1KG C9 C9 C 0 1 N N R -3.086 7.184 -0.577 5.259 -0.282 -0.421 C9 1KG 9 1KG C10 C10 C 0 1 N N N -3.986 6.853 -1.756 4.815 -0.735 -1.813 C10 1KG 10 1KG C11 C11 C 0 1 N N N -1.584 6.917 -0.987 6.580 0.474 -0.582 C11 1KG 11 1KG C12 C12 C 0 1 N N N -1.264 5.414 -1.102 7.643 -0.477 -1.136 C12 1KG 12 1KG C13 C13 C 0 1 N N S -1.565 4.726 0.261 7.891 -1.610 -0.139 C13 1KG 13 1KG O1 O1 O 0 1 N N N -1.266 3.277 0.227 8.944 -2.447 -0.622 O1 1KG 14 1KG C14 C14 C 0 1 N N N -3.047 4.933 0.746 6.613 -2.439 0.023 C14 1KG 15 1KG C15 C15 C 0 1 N N N -3.422 6.372 0.630 5.483 -1.504 0.419 C15 1KG 16 1KG C16 C16 C 0 1 N N N -4.055 6.881 1.708 4.770 -1.807 1.464 C16 1KG 17 1KG C17 C17 C 0 1 N N N -4.508 8.255 1.834 3.635 -0.954 1.953 C17 1KG 18 1KG C18 C18 C 0 1 N N S -4.383 9.113 0.581 3.056 -0.166 0.773 C18 1KG 19 1KG C19 C19 C 0 1 N N S -4.252 10.601 0.907 2.014 0.815 1.280 C19 1KG 20 1KG C20 C20 C 0 1 N N N -5.405 11.246 1.740 0.748 0.188 1.874 C20 1KG 21 1KG C21 C21 C 0 1 N N S -4.929 12.718 1.721 -0.305 1.321 1.739 C21 1KG 22 1KG O2 O2 O 0 1 N N N -6.075 13.655 1.708 -1.542 0.747 1.289 O2 1KG 23 1KG C22 C22 C 0 1 N N R -5.550 14.797 1.039 -2.137 1.695 0.377 C22 1KG 24 1KG C23 C23 C 0 1 N N N -6.562 15.849 0.664 -3.162 1.004 -0.525 C23 1KG 25 1KG C24 C24 C 0 1 N N N -7.068 16.486 1.977 -4.394 0.627 0.299 C24 1KG 26 1KG C25 C25 C 0 1 N N R -7.982 17.683 1.767 -5.419 -0.064 -0.603 C25 1KG 27 1KG C26 C26 C 0 1 N N N -8.510 18.274 3.037 -4.846 -1.391 -1.103 C26 1KG 28 1KG C27 C27 C 0 1 N N N -7.040 18.760 1.367 -6.700 -0.329 0.191 C27 1KG 29 1KG O3 O3 O 0 1 N N N -7.411 18.883 0.146 -7.713 -0.876 -0.694 O3 1KG 30 1KG C28 C28 C 0 1 N N N -6.384 19.483 -0.499 -8.906 -1.166 -0.150 C28 1KG 31 1KG O4 O4 O 0 1 N N N -6.454 19.682 -1.682 -9.096 -0.969 1.027 O4 1KG 32 1KG C29 C29 C 0 1 N N N -5.157 19.961 0.269 -10.006 -1.736 -1.007 C29 1KG 33 1KG C30 C30 C 0 1 N N N -4.382 20.698 -0.790 -11.250 -1.974 -0.148 C30 1KG 34 1KG H1 H1 H 0 1 N N N -4.483 15.891 -1.227 -0.307 3.979 -1.497 H1 1KG 35 1KG H2 H2 H 0 1 N N N -3.264 15.404 -0.002 -2.009 3.531 -1.762 H2 1KG 36 1KG H3 H3 H 0 1 N N N -3.378 14.513 -1.557 -1.511 4.262 -0.217 H3 1KG 37 1KG H4 H4 H 0 1 N N N -5.703 13.771 -0.887 -0.686 1.500 -1.252 H4 1KG 38 1KG H5 H5 H 0 1 N N N -3.148 13.215 0.658 0.399 3.267 0.945 H5 1KG 39 1KG H6 H6 H 0 1 N N N -6.322 11.598 -0.551 0.690 1.087 -1.917 H6 1KG 40 1KG H7 H7 H 0 1 N N N -5.370 12.064 -2.001 1.901 -0.061 -1.296 H7 1KG 41 1KG H8 H8 H 0 1 N N N -5.505 10.335 -1.533 0.241 -0.084 -0.653 H8 1KG 42 1KG H9 H9 H 0 1 N N N -2.041 11.408 -0.286 2.164 3.075 -1.300 H9 1KG 43 1KG H10 H10 H 0 1 N N N -2.771 11.844 -1.869 2.900 3.116 0.326 H10 1KG 44 1KG H11 H11 H 0 1 N N N -3.721 9.533 -2.099 3.317 0.957 -1.798 H11 1KG 45 1KG H12 H12 H 0 1 N N N -1.945 9.435 -1.850 4.502 2.188 -1.322 H12 1KG 46 1KG H13 H13 H 0 1 N N N -2.282 8.923 0.528 4.652 1.261 0.910 H13 1KG 47 1KG H14 H14 H 0 1 N N N -5.035 7.036 -1.480 4.700 0.135 -2.459 H14 1KG 48 1KG H15 H15 H 0 1 N N N -3.716 7.488 -2.613 5.567 -1.404 -2.234 H15 1KG 49 1KG H16 H16 H 0 1 N N N -3.858 5.795 -2.029 3.863 -1.261 -1.738 H16 1KG 50 1KG H17 H17 H 0 1 N N N -0.926 7.361 -0.226 6.442 1.306 -1.273 H17 1KG 51 1KG H18 H18 H 0 1 N N N -1.393 7.394 -1.960 6.902 0.856 0.387 H18 1KG 52 1KG H19 H19 H 0 1 N N N -1.888 4.963 -1.888 7.298 -0.895 -2.082 H19 1KG 53 1KG H20 H20 H 0 1 N N N -0.202 5.281 -1.355 8.571 0.071 -1.300 H20 1KG 54 1KG H21 H21 H 0 1 N N N -0.912 5.193 1.013 8.175 -1.189 0.826 H21 1KG 55 1KG H22 H22 H 0 1 N N N -1.462 2.893 1.074 9.156 -3.189 -0.038 H22 1KG 56 1KG H23 H23 H 0 1 N N N -3.723 4.329 0.123 6.372 -2.928 -0.921 H23 1KG 57 1KG H24 H24 H 0 1 N N N -3.135 4.617 1.796 6.759 -3.190 0.799 H24 1KG 58 1KG H25 H25 H 0 1 N N N -4.238 6.216 2.539 5.004 -2.713 2.003 H25 1KG 59 1KG H26 H26 H 0 1 N N N -3.918 8.733 2.630 2.861 -1.589 2.382 H26 1KG 60 1KG H27 H27 H 0 1 N N N -5.569 8.235 2.125 4.001 -0.262 2.711 H27 1KG 61 1KG H28 H28 H 0 1 N N N -5.258 8.953 -0.066 2.614 -0.837 0.036 H28 1KG 62 1KG H29 H29 H 0 1 N N N -3.324 10.734 1.482 2.465 1.521 1.977 H29 1KG 63 1KG H30 H30 H 0 1 N N N -6.383 11.123 1.253 0.446 -0.688 1.300 H30 1KG 64 1KG H31 H31 H 0 1 N N N -5.451 10.841 2.762 0.903 -0.073 2.921 H31 1KG 65 1KG H32 H32 H 0 1 N N N -4.277 12.911 2.586 -0.425 1.866 2.675 H32 1KG 66 1KG H33 H33 H 0 1 N N N -4.748 15.258 1.635 -2.598 2.517 0.924 H33 1KG 67 1KG H34 H34 H 0 1 N N N -6.092 16.615 0.030 -3.455 1.682 -1.327 H34 1KG 68 1KG H35 H35 H 0 1 N N N -7.401 15.388 0.121 -2.721 0.104 -0.952 H35 1KG 69 1KG H36 H36 H 0 1 N N N -7.622 15.722 2.542 -4.102 -0.050 1.102 H36 1KG 70 1KG H37 H37 H 0 1 N N N -6.196 16.814 2.562 -4.835 1.528 0.727 H37 1KG 71 1KG H38 H38 H 0 1 N N N -8.767 17.492 1.020 -5.646 0.579 -1.454 H38 1KG 72 1KG H39 H39 H 0 1 N N N -9.245 17.588 3.484 -5.576 -1.883 -1.746 H39 1KG 73 1KG H40 H40 H 0 1 N N N -7.680 18.431 3.741 -3.933 -1.202 -1.669 H40 1KG 74 1KG H41 H41 H 0 1 N N N -8.994 19.238 2.820 -4.620 -2.033 -0.252 H41 1KG 75 1KG H42 H42 H 0 1 N N N -5.989 18.446 1.453 -6.492 -1.041 0.989 H42 1KG 76 1KG H43 H43 H 0 1 N N N -7.195 19.684 1.944 -7.061 0.605 0.622 H43 1KG 77 1KG H44 H44 H 0 1 N N N -4.581 19.113 0.666 -10.245 -1.035 -1.806 H44 1KG 78 1KG H45 H45 H 0 1 N N N -5.440 20.631 1.094 -9.677 -2.681 -1.439 H45 1KG 79 1KG H46 H46 H 0 1 N N N -3.455 21.100 -0.354 -12.046 -2.387 -0.767 H46 1KG 80 1KG H47 H47 H 0 1 N N N -4.133 20.007 -1.609 -11.011 -2.676 0.651 H47 1KG 81 1KG H48 H48 H 0 1 N N N -4.992 21.526 -1.181 -11.579 -1.029 0.285 H48 1KG 82 # 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 1KG C10 C9 SING N N 1 1KG O4 C28 DOUB N N 2 1KG C7 C6 SING N N 3 1KG C7 C8 SING N N 4 1KG C5 C4 SING N N 5 1KG C12 C11 SING N N 6 1KG C12 C13 SING N N 7 1KG C11 C9 SING N N 8 1KG C6 C4 SING N N 9 1KG C30 C29 SING N N 10 1KG C1 C2 SING N N 11 1KG C9 C8 SING N N 12 1KG C9 C15 SING N N 13 1KG C28 O3 SING N N 14 1KG C28 C29 SING N N 15 1KG C4 C3 SING N N 16 1KG C4 C19 SING N N 17 1KG C2 C3 SING N N 18 1KG C2 C22 SING N N 19 1KG C8 C18 SING N N 20 1KG O3 C27 SING N N 21 1KG O1 C13 SING N N 22 1KG C13 C14 SING N N 23 1KG C3 C21 SING N N 24 1KG C18 C19 SING N N 25 1KG C18 C17 SING N N 26 1KG C15 C14 SING N N 27 1KG C15 C16 DOUB N N 28 1KG C23 C22 SING N N 29 1KG C23 C24 SING N N 30 1KG C19 C20 SING N N 31 1KG C22 O2 SING N N 32 1KG C27 C25 SING N N 33 1KG O2 C21 SING N N 34 1KG C16 C17 SING N N 35 1KG C21 C20 SING N N 36 1KG C25 C24 SING N N 37 1KG C25 C26 SING N N 38 1KG C1 H1 SING N N 39 1KG C1 H2 SING N N 40 1KG C1 H3 SING N N 41 1KG C2 H4 SING N N 42 1KG C3 H5 SING N N 43 1KG C5 H6 SING N N 44 1KG C5 H7 SING N N 45 1KG C5 H8 SING N N 46 1KG C6 H9 SING N N 47 1KG C6 H10 SING N N 48 1KG C7 H11 SING N N 49 1KG C7 H12 SING N N 50 1KG C8 H13 SING N N 51 1KG C10 H14 SING N N 52 1KG C10 H15 SING N N 53 1KG C10 H16 SING N N 54 1KG C11 H17 SING N N 55 1KG C11 H18 SING N N 56 1KG C12 H19 SING N N 57 1KG C12 H20 SING N N 58 1KG C13 H21 SING N N 59 1KG O1 H22 SING N N 60 1KG C14 H23 SING N N 61 1KG C14 H24 SING N N 62 1KG C16 H25 SING N N 63 1KG C17 H26 SING N N 64 1KG C17 H27 SING N N 65 1KG C18 H28 SING N N 66 1KG C19 H29 SING N N 67 1KG C20 H30 SING N N 68 1KG C20 H31 SING N N 69 1KG C21 H32 SING N N 70 1KG C22 H33 SING N N 71 1KG C23 H34 SING N N 72 1KG C23 H35 SING N N 73 1KG C24 H36 SING N N 74 1KG C24 H37 SING N N 75 1KG C25 H38 SING N N 76 1KG C26 H39 SING N N 77 1KG C26 H40 SING N N 78 1KG C26 H41 SING N N 79 1KG C27 H42 SING N N 80 1KG C27 H43 SING N N 81 1KG C29 H44 SING N N 82 1KG C29 H45 SING N N 83 1KG C30 H46 SING N N 84 1KG C30 H47 SING N N 85 1KG C30 H48 SING N N 86 # 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 1KG SMILES ACDLabs 12.01 "O=C(OCC(C)CCC5OC4C(C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)C4)C)C5C)CC" 1KG InChI InChI 1.03 "InChI=1S/C30H48O4/c1-6-27(32)33-17-18(2)7-10-25-19(3)28-26(34-25)16-24-22-9-8-20-15-21(31)11-13-29(20,4)23(22)12-14-30(24,28)5/h8,18-19,21-26,28,31H,6-7,9-17H2,1-5H3/t18-,19-,21+,22-,23+,24+,25-,26+,28+,29+,30+/m1/s1" 1KG InChIKey InChI 1.03 LPEDPXMEGSUFII-ORSAPSQYSA-N 1KG SMILES_CANONICAL CACTVS 3.370 "CCC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C" 1KG SMILES CACTVS 3.370 "CCC(=O)OC[CH](C)CC[CH]1O[CH]2C[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]3(C)[CH]2[CH]1C" 1KG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)OC[C@H](C)CC[C@@H]1[C@H]([C@H]2[C@@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C" 1KG SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=O)OCC(C)CCC1C(C2C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)C" # 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 1KG "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1KG "Create component" 2013-03-05 RCSB 1KG "Other modification" 2013-05-19 RCSB 1KG "Initial release" 2014-03-26 RCSB #