data_0T9 # _chem_comp.id 0T9 _chem_comp.name " (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H44 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-31 _chem_comp.pdbx_modified_date 2013-06-07 _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 428.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0T9 _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 4FES _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 0T9 C2 C2 C 0 1 N N N 3.077 0.254 -20.034 6.618 -1.256 0.166 C2 0T9 1 0T9 C4 C4 C 0 1 N N N 1.021 1.171 -18.186 4.846 0.965 0.424 C4 0T9 2 0T9 C5 C5 C 0 1 N N R 1.383 2.043 -19.342 4.272 -0.398 0.178 C5 0T9 3 0T9 C6 C6 C 0 1 N N N 2.951 1.782 -19.822 5.288 -1.248 -0.589 C6 0T9 4 0T9 C8 C8 C 0 1 N N S 1.215 3.538 -19.013 2.950 -0.368 -0.570 C8 0T9 5 0T9 C16 C16 C 0 1 N N N -1.321 5.953 -20.341 0.046 -0.609 1.076 C16 0T9 6 0T9 C14 C14 C 0 1 N N S -0.212 6.217 -19.311 0.059 -0.509 -0.451 C14 0T9 7 0T9 C13 C13 C 0 1 N N N 1.151 5.975 -19.933 0.828 -1.677 -1.037 C13 0T9 8 0T9 C12 C12 C 0 1 N N N 1.411 4.475 -20.294 2.211 -1.687 -0.368 C12 0T9 9 0T9 C7 C7 C 0 1 N N N 0.439 1.645 -20.501 4.038 -1.069 1.533 C7 0T9 10 0T9 C1 C1 C 0 1 N N S 2.818 -0.466 -18.681 7.181 0.165 0.234 C1 0T9 11 0T9 O1 O1 O 0 1 N N N 3.167 -1.921 -18.864 8.463 0.140 0.863 O1 0T9 12 0T9 C3 C3 C 0 1 N N N 1.282 -0.238 -18.231 6.231 1.051 1.045 C3 0T9 13 0T9 C11 C11 C 0 1 N N N 0.261 1.637 -17.127 4.231 2.074 0.135 C11 0T9 14 0T9 C10 C10 C 0 1 N N N -0.173 2.968 -16.986 2.868 2.114 -0.490 C10 0T9 15 0T9 C9 C9 C 0 1 N N S -0.152 3.786 -18.333 2.107 0.835 -0.123 C9 0T9 16 0T9 C15 C15 C 0 1 N N S -0.200 5.311 -18.018 0.798 0.785 -0.890 C15 0T9 17 0T9 C21 C21 C 0 1 N N N -1.536 5.837 -17.323 -0.232 1.857 -0.519 C21 0T9 18 0T9 C18 C18 C 0 1 N N N -1.566 7.278 -17.675 -1.557 1.232 -0.958 C18 0T9 19 0T9 O2 O2 O 0 1 N N N -2.474 8.065 -17.351 -2.571 1.823 -1.242 O2 0T9 20 0T9 C17 C17 C 0 1 N N R -0.496 7.670 -18.546 -1.357 -0.281 -0.968 C17 0T9 21 0T9 C19 C19 C 0 1 N N S -0.948 8.874 -19.437 -2.372 -0.955 -0.043 C19 0T9 22 0T9 C22 C22 C 0 1 N N N 0.060 9.149 -20.560 -2.190 -2.473 -0.106 C22 0T9 23 0T9 C20 C20 C 0 1 N N N -1.040 10.174 -18.607 -3.768 -0.598 -0.484 C20 0T9 24 0T9 O3 O3 O 0 1 N N N -0.233 10.456 -17.748 -3.994 -0.373 -1.649 O3 0T9 25 0T9 C23 C23 C 0 1 N N N -2.296 10.991 -18.702 -4.882 -0.520 0.528 C23 0T9 26 0T9 C24 C24 C 0 1 N N N -2.590 11.252 -17.214 -6.186 -0.142 -0.177 C24 0T9 27 0T9 C25 C25 C 0 1 N N S -3.121 12.603 -17.029 -7.317 -0.063 0.851 C25 0T9 28 0T9 C27 C27 C 0 1 N N N -2.882 13.099 -15.621 -7.039 1.080 1.829 C27 0T9 29 0T9 C26 C26 C 0 1 N N N -2.268 13.397 -17.877 -8.643 0.192 0.132 C26 0T9 30 0T9 C28 C28 C 0 1 N N N -3.259 14.321 -18.602 -9.789 0.147 1.145 C28 0T9 31 0T9 H1 H1 H 0 1 N N N 2.336 -0.078 -20.776 6.459 -1.631 1.177 H1 0T9 32 0T9 H2 H2 H 0 1 N N N 4.089 0.013 -20.392 7.326 -1.902 -0.352 H2 0T9 33 0T9 H3 H3 H 0 1 N N N 3.651 2.120 -19.044 5.437 -0.826 -1.584 H3 0T9 34 0T9 H4 H4 H 0 1 N N N 3.159 2.318 -20.760 4.915 -2.268 -0.679 H4 0T9 35 0T9 H5 H5 H 0 1 N N N 1.999 3.811 -18.292 3.161 -0.262 -1.634 H5 0T9 36 0T9 H6 H6 H 0 1 N N N -2.303 6.132 -19.878 -0.493 -1.507 1.376 H6 0T9 37 0T9 H7 H7 H 0 1 N N N -1.192 6.629 -21.199 1.071 -0.660 1.445 H7 0T9 38 0T9 H8 H8 H 0 1 N N N -1.262 4.909 -20.684 -0.447 0.269 1.493 H8 0T9 39 0T9 H9 H9 H 0 1 N N N 1.923 6.301 -19.220 0.306 -2.610 -0.825 H9 0T9 40 0T9 H10 H10 H 0 1 N N N 1.226 6.573 -20.853 0.936 -1.548 -2.114 H10 0T9 41 0T9 H11 H11 H 0 1 N N N 0.704 4.166 -21.078 2.806 -2.495 -0.794 H11 0T9 42 0T9 H12 H12 H 0 1 N N N 2.441 4.367 -20.665 2.088 -1.865 0.700 H12 0T9 43 0T9 H13 H13 H 0 1 N N N -0.605 1.812 -20.198 3.672 -2.084 1.378 H13 0T9 44 0T9 H14 H14 H 0 1 N N N 0.667 2.257 -21.386 4.976 -1.102 2.089 H14 0T9 45 0T9 H15 H15 H 0 1 N N N 0.584 0.582 -20.744 3.301 -0.500 2.099 H15 0T9 46 0T9 H16 H16 H 0 1 N N N 3.470 -0.025 -17.912 7.279 0.566 -0.775 H16 0T9 47 0T9 H17 H17 H 0 1 N N N 3.018 -2.388 -18.050 8.880 1.009 0.941 H17 0T9 48 0T9 H18 H18 H 0 1 N N N 0.609 -0.716 -18.957 6.580 2.083 1.020 H18 0T9 49 0T9 H19 H19 H 0 1 N N N 1.119 -0.677 -17.236 6.193 0.701 2.076 H19 0T9 50 0T9 H20 H20 H 0 1 N N N -0.017 0.932 -16.358 4.724 3.010 0.356 H20 0T9 51 0T9 H21 H21 H 0 1 N N N 0.484 3.473 -16.263 2.322 2.981 -0.119 H21 0T9 52 0T9 H22 H22 H 0 1 N N N -1.203 2.959 -16.601 2.966 2.182 -1.574 H22 0T9 53 0T9 H23 H23 H 0 1 N N N -0.985 3.488 -18.987 1.918 0.786 0.949 H23 0T9 54 0T9 H24 H24 H 0 1 N N N 0.662 5.584 -17.392 0.981 0.774 -1.964 H24 0T9 55 0T9 H25 H25 H 0 1 N N N -2.418 5.316 -17.723 -0.229 2.038 0.556 H25 0T9 56 0T9 H26 H26 H 0 1 N N N -1.492 5.700 -16.233 -0.040 2.781 -1.065 H26 0T9 57 0T9 H27 H27 H 0 1 N N N 0.405 7.947 -17.979 -1.455 -0.667 -1.982 H27 0T9 58 0T9 H28 H28 H 0 1 N N N -1.932 8.650 -19.874 -2.216 -0.613 0.980 H28 0T9 59 0T9 H29 H29 H 0 1 N N N 0.166 8.251 -21.187 -2.308 -2.810 -1.136 H29 0T9 60 0T9 H30 H30 H 0 1 N N N -0.298 9.986 -21.177 -1.194 -2.734 0.250 H30 0T9 61 0T9 H31 H31 H 0 1 N N N 1.035 9.407 -20.122 -2.939 -2.955 0.522 H31 0T9 62 0T9 H32 H32 H 0 1 N N N -2.127 11.929 -19.251 -4.999 -1.489 1.014 H32 0T9 63 0T9 H33 H33 H 0 1 N N N -3.110 10.427 -19.182 -4.641 0.235 1.276 H33 0T9 64 0T9 H34 H34 H 0 1 N N N -3.329 10.520 -16.857 -6.069 0.827 -0.663 H34 0T9 65 0T9 H35 H35 H 0 1 N N N -1.660 11.146 -16.637 -6.427 -0.897 -0.925 H35 0T9 66 0T9 H36 H36 H 0 1 N N N -4.182 12.676 -17.308 -7.376 -1.003 1.399 H36 0T9 67 0T9 H37 H37 H 0 1 N N N -3.509 12.529 -14.919 -6.094 0.899 2.341 H37 0T9 68 0T9 H38 H38 H 0 1 N N N -1.822 12.963 -15.359 -6.980 2.021 1.281 H38 0T9 69 0T9 H39 H39 H 0 1 N N N -3.141 14.166 -15.559 -7.844 1.136 2.561 H39 0T9 70 0T9 H40 H40 H 0 1 N N N -1.723 12.764 -18.592 -8.616 1.173 -0.343 H40 0T9 71 0T9 H41 H41 H 0 1 N N N -1.550 13.979 -17.281 -8.798 -0.575 -0.627 H41 0T9 72 0T9 H42 H42 H 0 1 N N N -2.710 14.983 -19.288 -10.734 0.329 0.632 H42 0T9 73 0T9 H43 H43 H 0 1 N N N -3.975 13.713 -19.175 -9.816 -0.834 1.619 H43 0T9 74 0T9 H44 H44 H 0 1 N N N -3.802 14.928 -17.863 -9.634 0.914 1.903 H44 0T9 75 # 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 0T9 C22 C19 SING N N 1 0T9 C7 C5 SING N N 2 0T9 C16 C14 SING N N 3 0T9 C12 C13 SING N N 4 0T9 C12 C8 SING N N 5 0T9 C2 C6 SING N N 6 0T9 C2 C1 SING N N 7 0T9 C13 C14 SING N N 8 0T9 C6 C5 SING N N 9 0T9 C19 C20 SING N N 10 0T9 C19 C17 SING N N 11 0T9 C5 C8 SING N N 12 0T9 C5 C4 SING N N 13 0T9 C14 C17 SING N N 14 0T9 C14 C15 SING N N 15 0T9 C8 C9 SING N N 16 0T9 O1 C1 SING N N 17 0T9 C23 C20 SING N N 18 0T9 C23 C24 SING N N 19 0T9 C1 C3 SING N N 20 0T9 C20 O3 DOUB N N 21 0T9 C28 C26 SING N N 22 0T9 C17 C18 SING N N 23 0T9 C9 C15 SING N N 24 0T9 C9 C10 SING N N 25 0T9 C3 C4 SING N N 26 0T9 C4 C11 DOUB N N 27 0T9 C15 C21 SING N N 28 0T9 C26 C25 SING N N 29 0T9 C18 O2 DOUB N N 30 0T9 C18 C21 SING N N 31 0T9 C24 C25 SING N N 32 0T9 C11 C10 SING N N 33 0T9 C25 C27 SING N N 34 0T9 C2 H1 SING N N 35 0T9 C2 H2 SING N N 36 0T9 C6 H3 SING N N 37 0T9 C6 H4 SING N N 38 0T9 C8 H5 SING N N 39 0T9 C16 H6 SING N N 40 0T9 C16 H7 SING N N 41 0T9 C16 H8 SING N N 42 0T9 C13 H9 SING N N 43 0T9 C13 H10 SING N N 44 0T9 C12 H11 SING N N 45 0T9 C12 H12 SING N N 46 0T9 C7 H13 SING N N 47 0T9 C7 H14 SING N N 48 0T9 C7 H15 SING N N 49 0T9 C1 H16 SING N N 50 0T9 O1 H17 SING N N 51 0T9 C3 H18 SING N N 52 0T9 C3 H19 SING N N 53 0T9 C11 H20 SING N N 54 0T9 C10 H21 SING N N 55 0T9 C10 H22 SING N N 56 0T9 C9 H23 SING N N 57 0T9 C15 H24 SING N N 58 0T9 C21 H25 SING N N 59 0T9 C21 H26 SING N N 60 0T9 C17 H27 SING N N 61 0T9 C19 H28 SING N N 62 0T9 C22 H29 SING N N 63 0T9 C22 H30 SING N N 64 0T9 C22 H31 SING N N 65 0T9 C23 H32 SING N N 66 0T9 C23 H33 SING N N 67 0T9 C24 H34 SING N N 68 0T9 C24 H35 SING N N 69 0T9 C25 H36 SING N N 70 0T9 C27 H37 SING N N 71 0T9 C27 H38 SING N N 72 0T9 C27 H39 SING N N 73 0T9 C26 H40 SING N N 74 0T9 C26 H41 SING N N 75 0T9 C28 H42 SING N N 76 0T9 C28 H43 SING N N 77 0T9 C28 H44 SING N N 78 # 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 0T9 SMILES ACDLabs 12.01 "O=C(CCC(C)CC)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C" 0T9 InChI InChI 1.03 "InChI=1S/C28H44O3/c1-6-17(2)7-10-24(30)18(3)26-25(31)16-23-21-9-8-19-15-20(29)11-13-27(19,4)22(21)12-14-28(23,26)5/h8,17-18,20-23,26,29H,6-7,9-16H2,1-5H3/t17-,18+,20-,21+,22-,23-,26-,27-,28-/m0/s1" 0T9 InChIKey InChI 1.03 MDKJBHAILRWWEV-QIIHXXPTSA-N 0T9 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C" 0T9 SMILES CACTVS 3.370 "CC[CH](C)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C" 0T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C" 0T9 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)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 0T9 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one (non-preferred name)" 0T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxidanylidene-octan-2-yl]-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0T9 "Create component" 2012-05-31 RCSB 0T9 "Initial release" 2013-06-12 RCSB #