data_0CO # _chem_comp.id 0CO _chem_comp.name "(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H44 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-13 _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 444.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0CO _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 3CS6 _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 0CO C5 C5 C 0 1 N N N 14.611 19.132 33.643 -4.707 0.089 0.252 C5 0CO 1 0CO C4 C4 C 0 1 N N N 15.409 18.085 32.841 -6.072 0.127 -0.405 C4 0CO 2 0CO C3 C3 C 0 1 N N R 16.015 16.964 33.772 -6.258 1.503 -1.053 C3 0CO 3 0CO C2 C2 C 0 1 N N N 14.952 16.355 34.750 -6.108 2.598 0.004 C2 0CO 4 0CO C1 C1 C 0 1 N N S 14.203 17.461 35.569 -4.667 2.624 0.523 C1 0CO 5 0CO C10 C10 C 0 1 N N N 13.629 18.566 34.667 -4.335 1.255 1.082 C10 0CO 6 0CO C6 C6 C 0 1 N N N 14.849 20.453 33.386 -3.874 -0.960 0.093 C6 0CO 7 0CO C7 C7 C 0 1 N N N 14.229 21.626 34.013 -2.562 -0.959 0.745 C7 0CO 8 0CO C8 C8 C 0 1 N N N 13.974 22.792 33.426 -1.739 -1.995 0.587 C8 0CO 9 0CO C14 C14 C 0 1 N N S 13.303 23.967 34.150 -0.385 -2.051 1.230 C14 0CO 10 0CO C13 C13 C 0 1 N N S 11.879 24.274 33.507 0.625 -2.217 0.059 C13 0CO 11 0CO C12 C12 C 0 1 N N N 12.167 24.605 31.962 0.387 -3.573 -0.562 C12 0CO 12 0CO C11 C11 C 0 1 N N N 13.003 23.537 31.173 -0.990 -3.535 -1.247 C11 0CO 13 0CO C9 C9 C 0 1 N N N 14.301 23.110 31.940 -2.109 -3.210 -0.253 C9 0CO 14 0CO C15 C15 C 0 1 N N N 12.949 23.864 35.699 0.121 -0.761 1.880 C15 0CO 15 0CO C16 C16 C 0 1 N N N 11.756 24.867 35.879 1.664 -0.951 1.865 C16 0CO 16 0CO C17 C17 C 0 1 N N S 11.484 25.457 34.465 1.969 -1.950 0.719 C17 0CO 17 0CO C19 C19 C 0 1 N N N 12.308 18.988 34.782 -3.738 1.108 2.264 C19 0CO 18 0CO O3 O3 O 0 1 N N N 17.090 17.542 34.553 -7.560 1.581 -1.636 O3 0CO 19 0CO O1 O1 O 0 1 N N N 13.138 16.863 36.306 -3.775 2.935 -0.549 O1 0CO 20 0CO C20 C20 C 0 1 N N S 10.009 26.069 34.322 2.940 -1.326 -0.286 C20 0CO 21 0CO C22 C22 C 0 1 N N N 8.839 25.267 34.939 4.312 -1.105 0.380 C22 0CO 22 0CO C23 C23 C 0 1 N N R 7.735 25.208 33.865 4.557 0.418 0.245 C23 0CO 23 0CO C28 C28 C 0 1 N N N 8.365 25.963 32.679 3.609 0.798 -0.921 C28 0CO 24 0CO O21 O21 O 0 1 N N N 9.712 26.217 32.921 2.453 -0.039 -0.701 O21 0CO 25 0CO C24 C24 C 0 1 N N N 6.507 25.897 34.462 6.015 0.706 -0.121 C24 0CO 26 0CO C25 C25 C 0 1 N N N 5.111 25.589 33.869 6.251 2.217 -0.124 C25 0CO 27 0CO C26 C26 C 0 1 N N N 4.914 25.981 32.393 7.709 2.505 -0.490 C26 0CO 28 0CO O25 O25 O 0 1 N N N 4.192 26.340 34.676 5.389 2.832 -1.083 O25 0CO 29 0CO C27 C27 C 0 1 N N N 4.720 24.123 34.059 5.954 2.782 1.266 C27 0CO 30 0CO C18 C18 C 0 1 N N N 10.883 23.016 33.544 0.365 -1.130 -0.987 C18 0CO 31 0CO C21 C21 C 0 1 N N N 9.980 27.483 34.989 3.093 -2.244 -1.500 C21 0CO 32 0CO H4 H4 H 0 1 N N N 14.734 17.611 32.113 -6.134 -0.649 -1.168 H4 0CO 33 0CO H4A H4A H 0 1 N N N 16.242 18.601 32.341 -6.846 -0.033 0.346 H4A 0CO 34 0CO H3 H3 H 0 1 N N N 16.376 16.151 33.125 -5.505 1.643 -1.829 H3 0CO 35 0CO H2 H2 H 0 1 N N N 14.212 15.794 34.160 -6.352 3.564 -0.438 H2 0CO 36 0CO H2A H2A H 0 1 N N N 15.479 15.703 35.462 -6.788 2.397 0.832 H2A 0CO 37 0CO H1 H1 H 0 1 N N N 14.936 17.925 36.246 -4.573 3.374 1.309 H1 0CO 38 0CO H6 H6 H 0 1 N N N 15.587 20.660 32.625 -4.174 -1.800 -0.516 H6 0CO 39 0CO H7 H7 H 0 1 N N N 13.953 21.533 35.053 -2.262 -0.119 1.353 H7 0CO 40 0CO H14 H14 H 0 1 N N N 14.101 24.716 34.036 -0.321 -2.891 1.921 H14 0CO 41 0CO H12 H12 H 0 1 N N N 11.193 24.696 31.459 1.161 -3.784 -1.299 H12 0CO 42 0CO H12A H12A H 0 0 N N N 12.774 25.522 31.960 0.393 -4.340 0.213 H12A 0CO 43 0CO H11 H11 H 0 1 N N N 12.377 22.645 31.022 -0.975 -2.777 -2.030 H11 0CO 44 0CO H11A H11A H 0 0 N N N 13.309 23.987 30.217 -1.189 -4.507 -1.698 H11A 0CO 45 0CO H9 H9 H 0 1 N N N 15.031 23.932 31.899 -2.269 -4.065 0.404 H9 0CO 46 0CO H9A H9A H 0 1 N N N 14.716 22.209 31.465 -3.028 -3.001 -0.800 H9A 0CO 47 0CO H15 H15 H 0 1 N N N 12.658 22.840 35.977 -0.167 0.108 1.288 H15 0CO 48 0CO H15A H15A H 0 0 N N N 13.806 24.106 36.345 -0.248 -0.673 2.902 H15A 0CO 49 0CO H16 H16 H 0 1 N N N 10.865 24.348 36.262 2.157 0.002 1.672 H16 0CO 50 0CO H16A H16A H 0 0 N N N 11.998 25.656 36.606 2.000 -1.361 2.818 H16A 0CO 51 0CO H17 H17 H 0 1 N N N 12.073 26.351 34.214 2.382 -2.875 1.122 H17 0CO 52 0CO H19 H19 H 0 1 N N N 12.190 19.753 34.029 -3.513 0.120 2.638 H19 0CO 53 0CO H19A H19A H 0 0 N N N 11.562 18.628 35.475 -3.477 1.978 2.849 H19A 0CO 54 0CO HO3 HO3 H 0 1 N N N 17.852 17.668 33.999 -7.725 0.919 -2.321 HO3 0CO 55 0CO HO1 HO1 H 0 1 N N N 13.411 16.730 37.206 -2.844 2.968 -0.289 HO1 0CO 56 0CO H22 H22 H 0 1 N N N 9.168 24.253 35.209 4.277 -1.394 1.430 H22 0CO 57 0CO H22A H22A H 0 0 N N N 8.472 25.745 35.859 5.086 -1.664 -0.146 H22A 0CO 58 0CO H23 H23 H 0 1 N N N 7.406 24.209 33.541 4.278 0.940 1.160 H23 0CO 59 0CO H28 H28 H 0 1 N N N 8.272 25.349 31.771 3.336 1.852 -0.866 H28 0CO 60 0CO H28A H28A H 0 0 N N N 7.840 26.921 32.548 4.071 0.570 -1.881 H28A 0CO 61 0CO H24 H24 H 0 1 N N N 6.468 25.599 35.520 6.673 0.236 0.610 H24 0CO 62 0CO H24A H24A H 0 0 N N N 6.663 26.964 34.243 6.227 0.303 -1.112 H24A 0CO 63 0CO H26 H26 H 0 1 N N N 4.867 27.077 32.307 7.921 2.102 -1.480 H26 0CO 64 0CO H26A H26A H 0 0 N N N 5.758 25.603 31.798 7.877 3.582 -0.492 H26A 0CO 65 0CO H26B H26B H 0 0 N N N 3.976 25.544 32.020 8.367 2.035 0.242 H26B 0CO 66 0CO HO25 HO25 H 0 0 N N N 4.580 26.506 35.527 5.523 2.521 -1.989 HO25 0CO 67 0CO H27 H27 H 0 1 N N N 4.626 23.638 33.076 6.611 2.313 1.998 H27 0CO 68 0CO H27A H27A H 0 0 N N N 5.495 23.611 34.648 6.122 3.859 1.264 H27A 0CO 69 0CO H27B H27B H 0 0 N N N 3.758 24.066 34.589 4.915 2.578 1.527 H27B 0CO 70 0CO H18 H18 H 0 1 N N N 10.655 22.698 32.516 0.479 -0.148 -0.527 H18 0CO 71 0CO H18A H18A H 0 0 N N N 11.360 22.187 34.087 1.080 -1.234 -1.804 H18A 0CO 72 0CO H18B H18B H 0 0 N N N 9.951 23.301 34.054 -0.648 -1.234 -1.375 H18B 0CO 73 0CO H21 H21 H 0 1 N N N 9.973 27.373 36.083 2.109 -2.470 -1.912 H21 0CO 74 0CO H21A H21A H 0 0 N N N 10.871 28.051 34.683 3.698 -1.746 -2.258 H21A 0CO 75 0CO H21B H21B H 0 0 N N N 9.075 28.020 34.669 3.581 -3.170 -1.196 H21B 0CO 76 # 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 0CO C5 C4 SING N N 1 0CO C5 C10 SING N N 2 0CO C5 C6 DOUB N Z 3 0CO C4 C3 SING N N 4 0CO C3 C2 SING N N 5 0CO C3 O3 SING N N 6 0CO C2 C1 SING N N 7 0CO C1 C10 SING N N 8 0CO C1 O1 SING N N 9 0CO C10 C19 DOUB N N 10 0CO C6 C7 SING N N 11 0CO C7 C8 DOUB N N 12 0CO C8 C14 SING N N 13 0CO C8 C9 SING N N 14 0CO C14 C13 SING N N 15 0CO C14 C15 SING N N 16 0CO C13 C12 SING N N 17 0CO C13 C17 SING N N 18 0CO C13 C18 SING N E 19 0CO C12 C11 SING N N 20 0CO C11 C9 SING N N 21 0CO C15 C16 SING N N 22 0CO C16 C17 SING N N 23 0CO C17 C20 SING N N 24 0CO C20 C22 SING N N 25 0CO C20 O21 SING N N 26 0CO C20 C21 SING N N 27 0CO C22 C23 SING N N 28 0CO C23 C28 SING N N 29 0CO C23 C24 SING N N 30 0CO C28 O21 SING N N 31 0CO C24 C25 SING N N 32 0CO C25 C26 SING N N 33 0CO C25 O25 SING N N 34 0CO C25 C27 SING N N 35 0CO C4 H4 SING N N 36 0CO C4 H4A SING N N 37 0CO C3 H3 SING N N 38 0CO C2 H2 SING N N 39 0CO C2 H2A SING N N 40 0CO C1 H1 SING N N 41 0CO C6 H6 SING N N 42 0CO C7 H7 SING N N 43 0CO C14 H14 SING N N 44 0CO C12 H12 SING N N 45 0CO C12 H12A SING N N 46 0CO C11 H11 SING N N 47 0CO C11 H11A SING N N 48 0CO C9 H9 SING N N 49 0CO C9 H9A SING N N 50 0CO C15 H15 SING N N 51 0CO C15 H15A SING N N 52 0CO C16 H16 SING N N 53 0CO C16 H16A SING N N 54 0CO C17 H17 SING N N 55 0CO C19 H19 SING N N 56 0CO C19 H19A SING N N 57 0CO O3 HO3 SING N N 58 0CO O1 HO1 SING N N 59 0CO C22 H22 SING N N 60 0CO C22 H22A SING N N 61 0CO C23 H23 SING N N 62 0CO C28 H28 SING N N 63 0CO C28 H28A SING N N 64 0CO C24 H24 SING N N 65 0CO C24 H24A SING N N 66 0CO C26 H26 SING N N 67 0CO C26 H26A SING N N 68 0CO C26 H26B SING N N 69 0CO O25 HO25 SING N N 70 0CO C27 H27 SING N N 71 0CO C27 H27A SING N N 72 0CO C27 H27B SING N N 73 0CO C18 H18 SING N N 74 0CO C18 H18A SING N N 75 0CO C18 H18B SING N N 76 0CO C21 H21 SING N N 77 0CO C21 H21A SING N N 78 0CO C21 H21B SING N N 79 # 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 0CO SMILES ACDLabs 10.04 "OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C" 0CO SMILES_CANONICAL CACTVS 3.341 "CC(C)(O)C[C@H]1CO[C@@](C)(C1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C" 0CO SMILES CACTVS 3.341 "CC(C)(O)C[CH]1CO[C](C)(C1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C" 0CO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C" 0CO SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(CC(CO4)CC(C)(C)O)C" 0CO InChI InChI 1.03 "InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1" 0CO InChIKey InChI 1.03 QFEREDUWILIRPI-FOPXFMLJSA-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 0CO "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol" 0CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-4-(2-hydroxy-2-methyl-propyl)-2-methyl-oxolan-2-yl]-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 0CO "Create component" 2008-05-13 RCSB 0CO "Modify descriptor" 2011-06-04 RCSB #