data_DL7 # _chem_comp.id DL7 _chem_comp.name "(5beta,14beta,17alpha,25R)-3-oxocholest-7-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 DL7 _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 3GYU _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 DL7 O3 O3 O 0 1 N N N -9.250 -32.375 3.359 -8.596 -0.486 0.731 O3 DL7 1 DL7 C27 C27 C 0 1 N N N -8.315 -33.156 3.902 -8.456 0.198 -0.256 C27 DL7 2 DL7 O2 O2 O 0 1 N N N -8.583 -34.071 4.571 -9.533 0.632 -0.929 O2 DL7 3 DL7 C25 C25 C 0 1 N N R -6.934 -32.768 4.165 -7.073 0.567 -0.726 C25 DL7 4 DL7 C26 C26 C 0 1 N N N -7.115 -31.505 4.891 -6.857 0.032 -2.144 C26 DL7 5 DL7 C24 C24 C 0 1 N N N -6.495 -32.319 2.755 -6.034 -0.045 0.214 C24 DL7 6 DL7 C23 C23 C 0 1 N N N -6.608 -33.428 1.876 -4.637 0.431 -0.189 C23 DL7 7 DL7 C22 C22 C 0 1 N N N -6.142 -33.144 0.429 -3.598 -0.182 0.751 C22 DL7 8 DL7 C20 C20 C 0 1 N N R -6.114 -34.717 -0.099 -2.201 0.295 0.348 C20 DL7 9 DL7 C21 C21 C 0 1 N N N -7.620 -34.898 -0.514 -2.097 1.807 0.559 C21 DL7 10 DL7 C17 C17 C 0 1 N N R -4.927 -34.990 -1.109 -1.152 -0.414 1.207 C17 DL7 11 DL7 C16 C16 C 0 1 N N N -3.546 -34.827 -0.658 -1.215 -1.947 0.981 C16 DL7 12 DL7 C15 C15 C 0 1 N N N -2.553 -35.808 -1.164 0.204 -2.379 0.515 C15 DL7 13 DL7 C14 C14 C 0 1 N N S -3.406 -36.503 -2.229 1.097 -1.274 1.085 C14 DL7 14 DL7 C8 C8 C 0 1 N N N -2.959 -37.782 -2.856 2.410 -1.050 0.386 C8 DL7 15 DL7 C7 C7 C 0 1 N N N -1.785 -38.455 -2.590 2.843 -1.903 -0.488 C7 DL7 16 DL7 C6 C6 C 0 1 N N N -1.425 -39.742 -3.065 4.135 -1.724 -1.230 C6 DL7 17 DL7 C13 C13 C 0 1 N N R -4.797 -36.504 -1.674 0.248 -0.009 0.774 C13 DL7 18 DL7 C18 C18 C 0 1 N N N -4.770 -37.557 -0.476 0.255 0.240 -0.736 C18 DL7 19 DL7 C12 C12 C 0 1 N N N -5.769 -36.862 -2.843 0.904 1.166 1.460 C12 DL7 20 DL7 C11 C11 C 0 1 N N N -5.459 -38.206 -3.512 2.243 1.428 0.749 C11 DL7 21 DL7 C9 C9 C 0 1 N N S -3.930 -38.445 -3.820 3.149 0.200 0.783 C9 DL7 22 DL7 C10 C10 C 0 1 N N S -3.644 -39.889 -4.376 4.404 0.446 -0.038 C10 DL7 23 DL7 C1 C1 C 0 1 N N N -4.179 -40.160 -5.801 5.351 1.337 0.774 C1 DL7 24 DL7 C19 C19 C 0 1 N N N -4.198 -40.886 -3.351 4.025 1.164 -1.335 C19 DL7 25 DL7 C5 C5 C 0 1 N N S -2.073 -40.030 -4.535 5.096 -0.868 -0.396 C5 DL7 26 DL7 C4 C4 C 0 1 N N N -1.660 -41.297 -5.068 6.336 -0.587 -1.257 C4 DL7 27 DL7 C3 C3 C 0 1 N N N -2.363 -41.711 -6.338 7.214 0.419 -0.551 C3 DL7 28 DL7 O1 O1 O 0 1 N N N -1.743 -42.089 -7.372 8.389 0.206 -0.375 O1 DL7 29 DL7 C2 C2 C 0 1 N N N -3.741 -41.348 -6.296 6.573 1.704 -0.071 C2 DL7 30 DL7 HO2 HO2 H 0 1 N N N -9.527 -34.143 4.646 -10.399 0.373 -0.587 HO2 DL7 31 DL7 H25 H25 H 0 1 N N N -6.282 -33.502 4.662 -6.968 1.652 -0.728 H25 DL7 32 DL7 H26 H26 H 0 1 N N N -7.160 -31.706 5.972 -6.963 -1.053 -2.142 H26 DL7 33 DL7 H26A H26A H 0 0 N N N -6.269 -30.835 4.678 -7.597 0.469 -2.814 H26A DL7 34 DL7 H26B H26B H 0 0 N N N -8.052 -31.027 4.568 -5.857 0.300 -2.484 H26B DL7 35 DL7 H24 H24 H 0 1 N N N -7.141 -31.499 2.407 -6.242 0.266 1.238 H24 DL7 36 DL7 H24A H24A H 0 0 N N N -5.455 -31.961 2.780 -6.080 -1.132 0.148 H24A DL7 37 DL7 H23 H23 H 0 1 N N N -5.986 -34.242 2.277 -4.429 0.120 -1.213 H23 DL7 38 DL7 H23A H23A H 0 0 N N N -7.677 -33.682 1.821 -4.591 1.518 -0.123 H23A DL7 39 DL7 H22 H22 H 0 1 N N N -6.829 -32.499 -0.138 -3.806 0.130 1.775 H22 DL7 40 DL7 H22A H22A H 0 0 N N N -5.203 -32.581 0.324 -3.644 -1.268 0.685 H22A DL7 41 DL7 H20 H20 H 0 1 N N N -5.843 -35.515 0.607 -2.027 0.062 -0.703 H20 DL7 42 DL7 H21 H21 H 0 1 N N N -8.247 -34.940 0.389 -1.102 2.146 0.272 H21 DL7 43 DL7 H21A H21A H 0 0 N N N -7.933 -34.048 -1.138 -2.844 2.312 -0.053 H21A DL7 44 DL7 H21B H21B H 0 0 N N N -7.733 -35.833 -1.083 -2.271 2.039 1.610 H21B DL7 45 DL7 H17 H17 H 0 1 N N N -5.254 -34.217 -1.820 -1.306 -0.180 2.261 H17 DL7 46 DL7 H16 H16 H 0 1 N N N -3.214 -33.832 -0.989 -1.474 -2.452 1.911 H16 DL7 47 DL7 H16A H16A H 0 0 N N N -3.576 -34.979 0.431 -1.950 -2.181 0.211 H16A DL7 48 DL7 H15 H15 H 0 1 N N N -1.653 -35.332 -1.579 0.471 -3.347 0.938 H15 DL7 49 DL7 H15A H15A H 0 0 N N N -2.128 -36.476 -0.400 0.263 -2.404 -0.573 H15A DL7 50 DL7 H14 H14 H 0 1 N N N -3.302 -35.923 -3.158 1.235 -1.400 2.159 H14 DL7 51 DL7 H7 H7 H 0 1 N N N -1.069 -37.952 -1.957 2.249 -2.781 -0.691 H7 DL7 52 DL7 H6 H6 H 0 1 N N N -0.329 -39.800 -3.141 4.584 -2.700 -1.415 H6 DL7 53 DL7 H6A H6A H 0 1 N N N -1.808 -40.495 -2.360 3.940 -1.229 -2.182 H6A DL7 54 DL7 H18 H18 H 0 1 N N N -4.764 -38.578 -0.885 -0.147 -0.634 -1.250 H18 DL7 55 DL7 H18A H18A H 0 0 N N N -3.866 -37.399 0.130 -0.360 1.110 -0.964 H18A DL7 56 DL7 H18B H18B H 0 0 N N N -5.662 -37.420 0.153 1.276 0.419 -1.070 H18B DL7 57 DL7 H12 H12 H 0 1 N N N -6.790 -36.911 -2.436 0.264 2.045 1.382 H12 DL7 58 DL7 H12A H12A H 0 0 N N N -5.653 -36.083 -3.611 1.081 0.929 2.510 H12A DL7 59 DL7 H11 H11 H 0 1 N N N -5.795 -39.005 -2.835 2.047 1.697 -0.289 H11 DL7 60 DL7 H11A H11A H 0 0 N N N -5.980 -38.205 -4.481 2.750 2.257 1.241 H11A DL7 61 DL7 H9 H9 H 0 1 N N N -3.657 -37.838 -4.695 3.471 0.069 1.816 H9 DL7 62 DL7 H1 H1 H 0 1 N N N -5.278 -40.179 -5.765 4.828 2.246 1.069 H1 DL7 63 DL7 H1A H1A H 0 1 N N N -3.809 -39.361 -6.460 5.676 0.801 1.666 H1A DL7 64 DL7 H19 H19 H 0 1 N N N -4.331 -41.868 -3.829 3.552 2.117 -1.097 H19 DL7 65 DL7 H19A H19A H 0 0 N N N -3.493 -40.979 -2.512 4.923 1.343 -1.927 H19A DL7 66 DL7 H19B H19B H 0 0 N N N -5.168 -40.526 -2.977 3.332 0.546 -1.904 H19B DL7 67 DL7 H5 H5 H 0 1 N N N -1.712 -39.302 -5.277 5.376 -1.401 0.512 H5 DL7 68 DL7 H4 H4 H 0 1 N N N -0.584 -41.233 -5.287 6.892 -1.513 -1.407 H4 DL7 69 DL7 H4A H4A H 0 1 N N N -1.915 -42.052 -4.310 6.026 -0.187 -2.222 H4A DL7 70 DL7 H2 H2 H 0 1 N N N -4.222 -42.115 -5.672 6.263 2.303 -0.927 H2 DL7 71 DL7 H2A H2A H 0 1 N N N -3.986 -41.255 -7.364 7.284 2.266 0.536 H2A DL7 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 DL7 O3 C27 DOUB N N 1 DL7 C27 C25 SING N N 2 DL7 C27 O2 SING N N 3 DL7 O2 HO2 SING N N 4 DL7 C24 C25 SING N N 5 DL7 C25 C26 SING N N 6 DL7 C25 H25 SING N N 7 DL7 C26 H26 SING N N 8 DL7 C26 H26A SING N N 9 DL7 C26 H26B SING N N 10 DL7 C23 C24 SING N N 11 DL7 C24 H24 SING N N 12 DL7 C24 H24A SING N N 13 DL7 C22 C23 SING N N 14 DL7 C23 H23 SING N N 15 DL7 C23 H23A SING N N 16 DL7 C20 C22 SING N N 17 DL7 C22 H22 SING N N 18 DL7 C22 H22A SING N N 19 DL7 C17 C20 SING N N 20 DL7 C21 C20 SING N N 21 DL7 C20 H20 SING N N 22 DL7 C21 H21 SING N N 23 DL7 C21 H21A SING N N 24 DL7 C21 H21B SING N N 25 DL7 C13 C17 SING N N 26 DL7 C17 C16 SING N N 27 DL7 C17 H17 SING N N 28 DL7 C15 C16 SING N N 29 DL7 C16 H16 SING N N 30 DL7 C16 H16A SING N N 31 DL7 C14 C15 SING N N 32 DL7 C15 H15 SING N N 33 DL7 C15 H15A SING N N 34 DL7 C8 C14 SING N N 35 DL7 C14 C13 SING N N 36 DL7 C14 H14 SING N N 37 DL7 C9 C8 SING N N 38 DL7 C8 C7 DOUB N N 39 DL7 C6 C7 SING N N 40 DL7 C7 H7 SING N N 41 DL7 C5 C6 SING N N 42 DL7 C6 H6 SING N N 43 DL7 C6 H6A SING N N 44 DL7 C12 C13 SING N N 45 DL7 C13 C18 SING N N 46 DL7 C18 H18 SING N N 47 DL7 C18 H18A SING N N 48 DL7 C18 H18B SING N N 49 DL7 C11 C12 SING N N 50 DL7 C12 H12 SING N N 51 DL7 C12 H12A SING N N 52 DL7 C9 C11 SING N N 53 DL7 C11 H11 SING N N 54 DL7 C11 H11A SING N N 55 DL7 C10 C9 SING N N 56 DL7 C9 H9 SING N N 57 DL7 C1 C10 SING N N 58 DL7 C5 C10 SING N N 59 DL7 C10 C19 SING N N 60 DL7 C2 C1 SING N N 61 DL7 C1 H1 SING N N 62 DL7 C1 H1A SING N N 63 DL7 C19 H19 SING N N 64 DL7 C19 H19A SING N N 65 DL7 C19 H19B SING N N 66 DL7 C4 C5 SING N N 67 DL7 C5 H5 SING N N 68 DL7 C3 C4 SING N N 69 DL7 C4 H4 SING N N 70 DL7 C4 H4A SING N N 71 DL7 O1 C3 DOUB N N 72 DL7 C3 C2 SING N N 73 DL7 C2 H2 SING N N 74 DL7 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 DL7 SMILES ACDLabs 10.04 "O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C" DL7 SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C" DL7 SMILES CACTVS 3.341 "C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C" DL7 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]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C" DL7 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C" DL7 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/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1" DL7 InChIKey InChI 1.03 SQTAVUCHOVVOFD-QAIVWSEESA-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 DL7 "SYSTEMATIC NAME" ACDLabs 10.04 "(5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid" DL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-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 DL7 "Create component" 2009-04-06 RCSB DL7 "Modify descriptor" 2011-06-04 RCSB #