data_D0O # _chem_comp.id D0O _chem_comp.name "(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H42 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-31 _chem_comp.pdbx_modified_date 2019-07-19 _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 454.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0O _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 6K5O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D0O C1 C1 C 0 1 N N N 10.380 2.435 28.598 2.711 1.582 1.642 C1 D0O 1 D0O C2 C2 C 0 1 N N N 9.430 1.950 27.548 3.305 0.172 1.668 C2 D0O 2 D0O C3 C3 C 0 1 N N R 9.687 0.495 27.301 4.231 -0.014 0.465 C3 D0O 3 D0O C4 C4 C 0 1 N N N 11.129 0.180 26.931 3.435 0.184 -0.827 C4 D0O 4 D0O C5 C5 C 0 1 N N R 12.088 0.784 27.953 2.842 1.594 -0.851 C5 D0O 5 D0O C6 C6 C 0 1 N N N 13.528 0.525 27.498 2.045 1.787 -2.143 C6 D0O 6 D0O C7 C7 C 0 1 N N N 14.018 1.365 26.318 0.919 0.753 -2.209 C7 D0O 7 D0O C8 C8 C 0 1 N N R 13.707 2.835 26.532 -0.010 0.934 -1.008 C8 D0O 8 D0O C9 C9 C 0 1 N N S 12.248 3.076 26.963 0.794 0.733 0.287 C9 D0O 9 D0O C10 C10 C 0 1 N N S 11.857 2.278 28.219 1.912 1.775 0.351 C10 D0O 10 D0O C11 C11 C 0 1 N N N 12.007 4.569 27.073 -0.094 0.844 1.521 C11 D0O 11 D0O C12 C12 C 0 1 N N N 12.330 5.291 25.787 -1.283 -0.129 1.444 C12 D0O 12 D0O C13 C13 C 0 1 N N R 13.764 5.104 25.345 -2.045 0.190 0.172 C13 D0O 13 D0O C14 C14 C 0 1 N N S 13.987 3.608 25.247 -1.104 -0.117 -1.024 C14 D0O 14 D0O C15 C15 C 0 1 N N N 15.352 3.477 24.606 -2.076 -0.053 -2.207 C15 D0O 15 D0O C16 C16 C 0 1 N N N 15.358 4.685 23.648 -3.334 -0.782 -1.663 C16 D0O 16 D0O C17 C17 C 0 1 N N R 14.091 5.502 23.910 -3.273 -0.667 -0.119 C17 D0O 17 D0O C18 C18 C 0 1 N N N 14.704 5.761 26.339 -2.433 1.670 0.160 C18 D0O 18 D0O C19 C19 C 0 1 N N N 12.647 2.659 29.484 1.306 3.179 0.323 C19 D0O 19 D0O C20 C20 C 0 1 N N R 14.344 6.961 23.466 -4.534 0.016 0.412 C20 D0O 20 D0O C21 C21 C 0 1 N N N 13.231 7.904 23.919 -4.438 0.153 1.933 C21 D0O 21 D0O C22 C22 C 0 1 N N N 14.482 6.995 21.927 -5.760 -0.826 0.052 C22 D0O 22 D0O C23 C23 C 0 1 N N N 14.987 8.333 21.393 -7.030 -0.083 0.472 C23 D0O 23 D0O C24 C24 C 0 1 N N N 15.535 8.242 19.983 -8.238 -0.912 0.118 C24 D0O 24 D0O C25 C25 C 0 1 N N N 6.935 -0.970 27.578 7.182 -0.718 1.410 C25 D0O 25 D0O O4A O1 O 0 1 N N N 15.242 7.333 19.240 -8.097 -1.987 -0.417 O4A D0O 26 D0O O4 O2 O 0 1 N N N 16.400 9.149 19.535 -9.469 -0.457 0.395 O4 D0O 27 D0O O1 O3 O 0 1 N N N 8.838 0.166 26.195 4.783 -1.332 0.488 O1 D0O 28 D0O S S1 S 0 1 N N N 7.994 -1.123 26.317 6.231 -1.405 0.026 S D0O 29 D0O OP2 O4 O 0 1 N N N 7.339 -1.296 25.071 6.286 -0.535 -1.096 OP2 D0O 30 D0O OP1 O5 O 0 1 N N N 8.736 -2.311 26.579 6.485 -2.796 -0.112 OP1 D0O 31 D0O H1 H1 H 0 1 N N N 10.180 3.501 28.780 2.053 1.715 2.501 H1 D0O 32 D0O H2 H2 H 0 1 N N N 10.197 1.865 29.521 3.516 2.316 1.685 H2 D0O 33 D0O H3 H3 H 0 1 N N N 9.586 2.516 26.618 3.872 0.034 2.588 H3 D0O 34 D0O H4 H4 H 0 1 N N N 8.395 2.089 27.893 2.500 -0.562 1.624 H4 D0O 35 D0O H5 H5 H 0 1 N N N 9.405 -0.086 28.191 5.037 0.718 0.510 H5 D0O 36 D0O H6 H6 H 0 1 N N N 11.266 -0.911 26.907 4.096 0.052 -1.684 H6 D0O 37 D0O H7 H7 H 0 1 N N N 11.348 0.599 25.938 2.631 -0.550 -0.873 H7 D0O 38 D0O H8 H8 H 0 1 N N N 11.940 0.252 28.904 3.646 2.328 -0.803 H8 D0O 39 D0O H9 H9 H 0 1 N N N 13.606 -0.534 27.212 1.618 2.790 -2.159 H9 D0O 40 D0O H10 H10 H 0 1 N N N 14.192 0.724 28.352 2.706 1.660 -3.000 H10 D0O 41 D0O H11 H11 H 0 1 N N N 13.519 1.021 25.400 0.353 0.890 -3.130 H11 D0O 42 D0O H12 H12 H 0 1 N N N 15.106 1.239 26.213 1.346 -0.250 -2.191 H12 D0O 43 D0O H13 H13 H 0 1 N N N 14.368 3.221 27.322 -0.440 1.935 -1.023 H13 D0O 44 D0O H14 H14 H 0 1 N N N 11.612 2.708 26.144 1.250 -0.256 0.268 H14 D0O 45 D0O H15 H15 H 0 1 N N N 12.641 4.973 27.876 0.497 0.615 2.408 H15 D0O 46 D0O H16 H16 H 0 1 N N N 10.949 4.741 27.320 -0.473 1.863 1.598 H16 D0O 47 D0O H17 H17 H 0 1 N N N 12.146 6.366 25.933 -0.920 -1.156 1.411 H17 D0O 48 D0O H18 H18 H 0 1 N N N 11.667 4.910 24.996 -1.931 0.007 2.310 H18 D0O 49 D0O H19 H19 H 0 1 N N N 13.263 3.238 24.506 -0.674 -1.113 -0.925 H19 D0O 50 D0O H20 H20 H 0 1 N N N 15.449 2.528 24.057 -2.308 0.982 -2.460 H20 D0O 51 D0O H21 H21 H 0 1 N N N 16.156 3.552 25.353 -1.666 -0.576 -3.071 H21 D0O 52 D0O H22 H22 H 0 1 N N N 15.367 4.335 22.605 -4.237 -0.301 -2.038 H22 D0O 53 D0O H23 H23 H 0 1 N N N 16.247 5.305 23.834 -3.316 -1.831 -1.961 H23 D0O 54 D0O H24 H24 H 0 1 N N N 13.298 5.097 23.265 -3.159 -1.654 0.329 H24 D0O 55 D0O H25 H25 H 0 1 N N N 14.436 5.449 27.359 -1.535 2.282 0.243 H25 D0O 56 D0O H26 H26 H 0 1 N N N 15.738 5.455 26.122 -2.946 1.903 -0.774 H26 D0O 57 D0O H27 H27 H 0 1 N N N 14.620 6.855 26.256 -3.095 1.880 1.000 H27 D0O 58 D0O H28 H28 H 0 1 N N N 12.306 2.044 30.329 0.738 3.311 -0.598 H28 D0O 59 D0O H29 H29 H 0 1 N N N 13.719 2.484 29.313 0.645 3.307 1.180 H29 D0O 60 D0O H30 H30 H 0 1 N N N 12.481 3.722 29.714 2.104 3.920 0.367 H30 D0O 61 D0O H31 H31 H 0 1 N N N 15.293 7.299 23.908 -4.628 1.005 -0.037 H31 D0O 62 D0O H32 H32 H 0 1 N N N 13.144 7.870 25.015 -4.344 -0.836 2.381 H32 D0O 63 D0O H33 H33 H 0 1 N N N 13.468 8.930 23.602 -3.565 0.752 2.189 H33 D0O 64 D0O H34 H34 H 0 1 N N N 12.279 7.591 23.466 -5.337 0.640 2.311 H34 D0O 65 D0O H35 H35 H 0 1 N N N 13.496 6.793 21.484 -5.779 -0.998 -1.025 H35 D0O 66 D0O H36 H36 H 0 1 N N N 15.189 6.209 21.623 -5.709 -1.782 0.572 H36 D0O 67 D0O H37 H37 H 0 1 N N N 15.786 8.696 22.056 -7.011 0.089 1.548 H37 D0O 68 D0O H38 H38 H 0 1 N N N 14.152 9.050 21.399 -7.081 0.874 -0.048 H38 D0O 69 D0O H39 H39 H 0 1 N N N 7.496 -0.839 28.515 7.076 -1.365 2.281 H39 D0O 70 D0O H40 H40 H 0 1 N N N 6.291 -0.094 27.411 8.234 -0.653 1.132 H40 D0O 71 D0O H41 H41 H 0 1 N N N 6.313 -1.875 27.646 6.807 0.278 1.650 H41 D0O 72 D0O H42 H42 H 0 1 N N N 16.665 8.925 18.651 -10.213 -1.024 0.149 H42 D0O 73 # # 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 D0O O4A C24 DOUB N N 1 D0O O4 C24 SING N N 2 D0O C24 C23 SING N N 3 D0O C23 C22 SING N N 4 D0O C22 C20 SING N N 5 D0O C20 C17 SING N N 6 D0O C20 C21 SING N N 7 D0O C16 C17 SING N N 8 D0O C16 C15 SING N N 9 D0O C17 C13 SING N N 10 D0O C15 C14 SING N N 11 D0O OP2 S DOUB N N 12 D0O C14 C13 SING N N 13 D0O C14 C8 SING N N 14 D0O C13 C12 SING N N 15 D0O C13 C18 SING N N 16 D0O C12 C11 SING N N 17 D0O O1 S SING N N 18 D0O O1 C3 SING N N 19 D0O S OP1 DOUB N N 20 D0O S C25 SING N N 21 D0O C7 C8 SING N N 22 D0O C7 C6 SING N N 23 D0O C8 C9 SING N N 24 D0O C4 C3 SING N N 25 D0O C4 C5 SING N N 26 D0O C9 C11 SING N N 27 D0O C9 C10 SING N N 28 D0O C3 C2 SING N N 29 D0O C6 C5 SING N N 30 D0O C2 C1 SING N N 31 D0O C5 C10 SING N N 32 D0O C10 C1 SING N N 33 D0O C10 C19 SING N N 34 D0O C1 H1 SING N N 35 D0O C1 H2 SING N N 36 D0O C2 H3 SING N N 37 D0O C2 H4 SING N N 38 D0O C3 H5 SING N N 39 D0O C4 H6 SING N N 40 D0O C4 H7 SING N N 41 D0O C5 H8 SING N N 42 D0O C6 H9 SING N N 43 D0O C6 H10 SING N N 44 D0O C7 H11 SING N N 45 D0O C7 H12 SING N N 46 D0O C8 H13 SING N N 47 D0O C9 H14 SING N N 48 D0O C11 H15 SING N N 49 D0O C11 H16 SING N N 50 D0O C12 H17 SING N N 51 D0O C12 H18 SING N N 52 D0O C14 H19 SING N N 53 D0O C15 H20 SING N N 54 D0O C15 H21 SING N N 55 D0O C16 H22 SING N N 56 D0O C16 H23 SING N N 57 D0O C17 H24 SING N N 58 D0O C18 H25 SING N N 59 D0O C18 H26 SING N N 60 D0O C18 H27 SING N N 61 D0O C19 H28 SING N N 62 D0O C19 H29 SING N N 63 D0O C19 H30 SING N N 64 D0O C20 H31 SING N N 65 D0O C21 H32 SING N N 66 D0O C21 H33 SING N N 67 D0O C21 H34 SING N N 68 D0O C22 H35 SING N N 69 D0O C22 H36 SING N N 70 D0O C23 H37 SING N N 71 D0O C23 H38 SING N N 72 D0O C25 H39 SING N N 73 D0O C25 H40 SING N N 74 D0O C25 H41 SING N N 75 D0O O4 H42 SING N N 76 # # 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 D0O InChI InChI 1.03 "InChI=1S/C25H42O5S/c1-16(5-10-23(26)27)20-8-9-21-19-7-6-17-15-18(30-31(4,28)29)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1" D0O InChIKey InChI 1.03 QKDRPUDDQCLYDP-ULCLHEGSSA-N D0O SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](C)(=O)=O" D0O SMILES CACTVS 3.385 "C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](C)(=O)=O" D0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)C)C)C" D0O SMILES "OpenEye OEToolkits" 2.0.7 "CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)C)C)C" # _pdbx_chem_comp_identifier.comp_id D0O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic 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 D0O "Create component" 2019-05-31 PDBJ D0O "Initial release" 2019-07-24 RCSB ##