data_DL4 # _chem_comp.id DL4 _chem_comp.name "(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H42 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 414.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DL4 _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 3GYT _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 DL4 O3 O3 O 0 1 N N N -8.912 -30.684 4.870 -9.639 0.570 -0.528 O3 DL4 1 DL4 C27 C27 C 0 1 N N N -8.513 -31.833 4.624 -8.509 0.137 0.053 C27 DL4 2 DL4 O2 O2 O 0 1 N N N -9.229 -32.826 4.314 -8.566 -0.581 1.023 O2 DL4 3 DL4 C25 C25 C 0 1 N N R -7.053 -32.137 4.672 -7.170 0.546 -0.504 C25 DL4 4 DL4 C26 C26 C 0 1 N N N -6.653 -31.989 6.096 -7.050 0.062 -1.950 C26 DL4 5 DL4 C24 C24 C 0 1 N N N -6.229 -31.411 3.616 -6.056 -0.079 0.338 C24 DL4 6 DL4 C23 C23 C 0 1 N N N -6.740 -31.574 2.214 -4.699 0.435 -0.150 C23 DL4 7 DL4 C22 C22 C 0 1 N N N -5.692 -32.111 1.240 -3.585 -0.190 0.691 C22 DL4 8 DL4 C20 C20 C 0 1 N N R -5.832 -33.639 0.969 -2.228 0.324 0.204 C20 DL4 9 DL4 C21 C21 C 0 1 N N N -7.190 -33.746 0.320 -2.132 1.829 0.459 C21 DL4 10 DL4 C17 C17 C 0 1 N N R -4.698 -34.161 0.052 -1.109 -0.394 0.961 C17 DL4 11 DL4 C16 C16 C 0 1 N N N -3.310 -33.974 0.712 -1.167 -1.918 0.686 C16 DL4 12 DL4 C15 C15 C 0 1 N N N -2.322 -35.092 0.227 0.214 -2.309 0.093 C15 DL4 13 DL4 C14 C14 C 0 1 N N S -3.138 -35.712 -0.849 1.138 -1.205 0.618 C14 DL4 14 DL4 C8 C8 C 0 1 N N S -2.879 -37.161 -1.322 2.410 -0.975 -0.178 C8 DL4 15 DL4 C7 C7 C 0 1 N N N -1.443 -37.339 -1.771 3.297 -2.221 -0.109 C7 DL4 16 DL4 C6 C6 C 0 1 N N N -1.058 -38.779 -2.211 4.541 -2.002 -0.972 C6 DL4 17 DL4 C13 C13 C 0 1 N N R -4.618 -35.567 -0.435 0.253 0.057 0.443 C13 DL4 18 DL4 C18 C18 C 0 1 N N N -4.790 -36.530 0.748 0.150 0.417 -1.041 C18 DL4 19 DL4 C12 C12 C 0 1 N N N -5.469 -35.911 -1.634 0.926 1.184 1.204 C12 DL4 20 DL4 C11 C11 C 0 1 N N N -5.204 -37.330 -2.099 2.268 1.461 0.509 C11 DL4 21 DL4 C9 C9 C 0 1 N N S -3.727 -37.697 -2.461 3.146 0.214 0.456 C9 DL4 22 DL4 C10 C10 C 0 1 N N R -3.473 -39.127 -3.005 4.409 0.524 -0.357 C10 DL4 23 DL4 C1 C1 C 0 1 N N N -4.216 -39.231 -4.318 5.148 1.680 0.292 C1 DL4 24 DL4 C19 C19 C 0 1 N N N -3.917 -40.132 -1.928 3.973 0.965 -1.755 C19 DL4 25 DL4 C5 C5 C 0 1 N N N -2.009 -39.318 -3.287 5.234 -0.730 -0.517 C5 DL4 26 DL4 C4 C4 C 0 1 N N N -1.509 -39.864 -4.395 6.548 -0.784 -0.303 C4 DL4 27 DL4 C3 C3 C 0 1 N N N -2.310 -40.415 -5.402 7.273 0.419 0.122 C3 DL4 28 DL4 O1 O1 O 0 1 N N N -1.869 -40.982 -6.341 8.346 0.353 0.684 O1 DL4 29 DL4 C2 C2 C 0 1 N N N -3.766 -40.374 -5.222 6.593 1.773 -0.197 C2 DL4 30 DL4 HO3 HO3 H 0 1 N N N -9.858 -30.653 4.791 -10.474 0.281 -0.135 HO3 DL4 31 DL4 H25 H25 H 0 1 N N N -6.830 -33.169 4.364 -7.081 1.632 -0.475 H25 DL4 32 DL4 H26 H26 H 0 1 N N N -5.556 -31.952 6.167 -7.844 0.508 -2.549 H26 DL4 33 DL4 H26A H26A H 0 0 N N N -7.078 -31.059 6.501 -6.081 0.358 -2.353 H26A DL4 34 DL4 H26B H26B H 0 0 N N N -7.029 -32.846 6.673 -7.139 -1.024 -1.979 H26B DL4 35 DL4 H24 H24 H 0 1 N N N -6.240 -30.338 3.857 -6.193 0.194 1.384 H24 DL4 36 DL4 H24A H24A H 0 0 N N N -5.222 -31.852 3.640 -6.090 -1.164 0.238 H24A DL4 37 DL4 H23 H23 H 0 1 N N N -7.581 -32.283 2.237 -4.562 0.162 -1.196 H23 DL4 38 DL4 H23A H23A H 0 0 N N N -7.034 -30.576 1.857 -4.665 1.520 -0.050 H23A DL4 39 DL4 H22 H22 H 0 1 N N N -5.806 -31.580 0.284 -3.722 0.083 1.738 H22 DL4 40 DL4 H22A H22A H 0 0 N N N -4.704 -31.947 1.696 -3.619 -1.275 0.592 H22A DL4 41 DL4 H20 H20 H 0 1 N N N -5.748 -34.253 1.878 -2.128 0.129 -0.864 H20 DL4 42 DL4 H21 H21 H 0 1 N N N -7.968 -33.772 1.098 -2.232 2.024 1.527 H21 DL4 43 DL4 H21A H21A H 0 0 N N N -7.354 -32.876 -0.333 -1.166 2.195 0.112 H21A DL4 44 DL4 H21B H21B H 0 0 N N N -7.239 -34.668 -0.278 -2.930 2.341 -0.080 H21B DL4 45 DL4 H17 H17 H 0 1 N N N -4.973 -33.549 -0.820 -1.192 -0.200 2.030 H17 DL4 46 DL4 H16 H16 H 0 1 N N N -2.907 -32.989 0.434 -1.342 -2.459 1.616 H16 DL4 47 DL4 H16A H16A H 0 0 N N N -3.420 -34.042 1.804 -1.959 -2.139 -0.030 H16A DL4 48 DL4 H15 H15 H 0 1 N N N -1.369 -34.686 -0.143 0.530 -3.285 0.461 H15 DL4 49 DL4 H15A H15A H 0 0 N N N -1.995 -35.788 1.014 0.182 -2.302 -0.997 H15A DL4 50 DL4 H14 H14 H 0 1 N N N -2.822 -35.156 -1.744 1.364 -1.369 1.672 H14 DL4 51 DL4 H8 H8 H 0 1 N N N -3.149 -37.729 -0.420 2.164 -0.750 -1.216 H8 DL4 52 DL4 H7 H7 H 0 1 N N N -1.279 -36.674 -2.632 3.597 -2.398 0.924 H7 DL4 53 DL4 H7A H7A H 0 1 N N N -0.817 -37.107 -0.897 2.742 -3.084 -0.480 H7A DL4 54 DL4 H6 H6 H 0 1 N N N -0.037 -38.762 -2.619 5.218 -2.848 -0.859 H6 DL4 55 DL4 H6A H6A H 0 1 N N N -1.126 -39.437 -1.332 4.247 -1.906 -2.018 H6A DL4 56 DL4 H18 H18 H 0 1 N N N -4.831 -37.565 0.376 -0.296 -0.414 -1.586 H18 DL4 57 DL4 H18A H18A H 0 0 N N N -3.939 -36.421 1.436 -0.473 1.304 -1.157 H18A DL4 58 DL4 H18B H18B H 0 0 N N N -5.724 -36.294 1.280 1.146 0.619 -1.435 H18B DL4 59 DL4 H12 H12 H 0 1 N N N -6.530 -35.817 -1.358 0.301 2.076 1.176 H12 DL4 60 DL4 H12A H12A H 0 0 N N N -5.218 -35.220 -2.453 1.096 0.883 2.238 H12A DL4 61 DL4 H11 H11 H 0 1 N N N -5.511 -37.999 -1.281 2.078 1.805 -0.507 H11 DL4 62 DL4 H11A H11A H 0 0 N N N -5.767 -37.437 -3.038 2.796 2.243 1.056 H11A DL4 63 DL4 H9 H9 H 0 1 N N N -3.401 -37.205 -3.389 3.444 -0.053 1.470 H9 DL4 64 DL4 H1 H1 H 0 1 N N N -5.281 -39.386 -4.088 4.632 2.610 0.053 H1 DL4 65 DL4 H1A H1A H 0 1 N N N -4.010 -38.300 -4.867 5.148 1.541 1.373 H1A DL4 66 DL4 H19 H19 H 0 1 N N N -4.023 -41.130 -2.378 3.348 1.855 -1.677 H19 DL4 67 DL4 H19A H19A H 0 0 N N N -3.163 -40.169 -1.128 4.854 1.192 -2.356 H19A DL4 68 DL4 H19B H19B H 0 0 N N N -4.883 -39.815 -1.507 3.406 0.164 -2.229 H19B DL4 69 DL4 H4 H4 H 0 1 N N N -0.437 -39.882 -4.522 7.080 -1.714 -0.442 H4 DL4 70 DL4 H2 H2 H 0 1 N N N -4.087 -41.323 -4.767 6.615 1.954 -1.271 H2 DL4 71 DL4 H2A H2A H 0 1 N N N -4.220 -40.216 -6.211 7.109 2.578 0.326 H2A DL4 72 # 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 DL4 C27 O3 SING N N 1 DL4 O3 HO3 SING N N 2 DL4 O2 C27 DOUB N N 3 DL4 C27 C25 SING N N 4 DL4 C24 C25 SING N N 5 DL4 C25 C26 SING N N 6 DL4 C25 H25 SING N N 7 DL4 C26 H26 SING N N 8 DL4 C26 H26A SING N N 9 DL4 C26 H26B SING N N 10 DL4 C23 C24 SING N N 11 DL4 C24 H24 SING N N 12 DL4 C24 H24A SING N N 13 DL4 C22 C23 SING N N 14 DL4 C23 H23 SING N N 15 DL4 C23 H23A SING N N 16 DL4 C20 C22 SING N N 17 DL4 C22 H22 SING N N 18 DL4 C22 H22A SING N N 19 DL4 C17 C20 SING N N 20 DL4 C21 C20 SING N N 21 DL4 C20 H20 SING N N 22 DL4 C21 H21 SING N N 23 DL4 C21 H21A SING N N 24 DL4 C21 H21B SING N N 25 DL4 C13 C17 SING N N 26 DL4 C17 C16 SING N N 27 DL4 C17 H17 SING N N 28 DL4 C15 C16 SING N N 29 DL4 C16 H16 SING N N 30 DL4 C16 H16A SING N N 31 DL4 C14 C15 SING N N 32 DL4 C15 H15 SING N N 33 DL4 C15 H15A SING N N 34 DL4 C8 C14 SING N N 35 DL4 C14 C13 SING N N 36 DL4 C14 H14 SING N N 37 DL4 C9 C8 SING N N 38 DL4 C7 C8 SING N N 39 DL4 C8 H8 SING N N 40 DL4 C6 C7 SING N N 41 DL4 C7 H7 SING N N 42 DL4 C7 H7A SING N N 43 DL4 C5 C6 SING N N 44 DL4 C6 H6 SING N N 45 DL4 C6 H6A SING N N 46 DL4 C12 C13 SING N N 47 DL4 C13 C18 SING N N 48 DL4 C18 H18 SING N N 49 DL4 C18 H18A SING N N 50 DL4 C18 H18B SING N N 51 DL4 C11 C12 SING N N 52 DL4 C12 H12 SING N N 53 DL4 C12 H12A SING N N 54 DL4 C9 C11 SING N N 55 DL4 C11 H11 SING N N 56 DL4 C11 H11A SING N N 57 DL4 C10 C9 SING N N 58 DL4 C9 H9 SING N N 59 DL4 C1 C10 SING N N 60 DL4 C5 C10 SING N N 61 DL4 C10 C19 SING N N 62 DL4 C2 C1 SING N N 63 DL4 C1 H1 SING N N 64 DL4 C1 H1A SING N N 65 DL4 C19 H19 SING N N 66 DL4 C19 H19A SING N N 67 DL4 C19 H19B SING N N 68 DL4 C4 C5 DOUB N N 69 DL4 C3 C4 SING N N 70 DL4 C4 H4 SING N N 71 DL4 O1 C3 DOUB N N 72 DL4 C3 C2 SING N N 73 DL4 C2 H2 SING N N 74 DL4 C2 H2A SING N N 75 # 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 DL4 SMILES ACDLabs 10.04 "O=C(O)C(C)CCCC(C)C2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C" DL4 SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" DL4 SMILES CACTVS 3.341 "C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C" DL4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C" DL4 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C" DL4 InChI InChI 1.03 "InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1" DL4 InChIKey InChI 1.03 PSXQJZDFWDKBIP-MNVVPKPGSA-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 DL4 "SYSTEMATIC NAME" ACDLabs 10.04 "(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid" DL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DL4 "Create component" 2009-04-06 RCSB DL4 "Modify descriptor" 2011-06-04 RCSB #