data_S5H # _chem_comp.id S5H _chem_comp.name 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H38 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 418.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S5H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2DBL _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 S5H C1 C1 C 0 1 N N N -19.609 43.212 -15.092 1.143 -0.441 -0.578 C1 S5H 1 S5H C2 C2 C 0 1 N N N -18.284 42.928 -15.878 1.045 0.209 -1.959 C2 S5H 2 S5H C3 C3 C 0 1 N N S -17.021 43.627 -15.323 -0.300 -0.145 -2.596 C3 S5H 3 S5H O3 O3 O 0 1 N N N -15.815 43.103 -15.900 -0.393 0.470 -3.907 O3 S5H 4 S5H C4 C4 C 0 1 N N N -17.002 43.445 -13.769 -1.435 0.369 -1.709 C4 S5H 5 S5H C5 C5 C 0 1 N N S -18.192 44.192 -13.182 -1.337 -0.281 -0.327 C5 S5H 6 S5H C6 C6 C 0 1 N N N -18.091 44.349 -11.699 -2.474 0.230 0.559 C6 S5H 7 S5H C7 C7 C 0 1 N N N -19.254 45.155 -11.150 -2.375 -0.415 1.942 C7 S5H 8 S5H C8 C8 C 0 1 N N R -20.646 44.678 -11.608 -1.032 -0.054 2.578 C8 S5H 9 S5H C9 C9 C 0 1 N N S -20.678 44.410 -13.130 0.118 -0.562 1.696 C9 S5H 10 S5H C10 C10 C 0 1 N N S -19.516 43.461 -13.527 0.007 0.073 0.308 C10 S5H 11 S5H C11 C11 C 0 1 N N N -22.067 43.955 -13.565 1.480 -0.249 2.306 C11 S5H 12 S5H C12 C12 C 0 1 N N N -23.214 44.857 -13.021 1.591 -0.794 3.741 C12 S5H 13 S5H C13 C13 C 0 1 N N S -23.001 45.283 -11.545 0.443 -0.240 4.562 C13 S5H 14 S5H C14 C14 C 0 1 N N S -21.636 45.779 -11.353 -0.892 -0.724 3.932 C14 S5H 15 S5H C15 C15 C 0 1 N N N -21.673 46.488 -10.012 -1.909 -0.299 4.996 C15 S5H 16 S5H C16 C16 C 0 1 N N N -23.143 46.964 -9.859 -1.195 -0.666 6.326 C16 S5H 17 S5H C17 C17 C 0 1 N N S -23.925 46.388 -11.062 0.322 -0.680 6.017 C17 S5H 18 S5H C18 C18 C 0 1 N N N -23.181 44.034 -10.679 0.438 1.287 4.479 C18 S5H 19 S5H C19 C19 C 0 1 N N N -19.629 42.134 -12.750 0.121 1.592 0.452 C19 S5H 20 S5H C20 C20 C 0 1 N N N -25.306 45.900 -10.710 1.046 0.288 6.917 C20 S5H 21 S5H O20 O20 O 0 1 N N N -25.510 45.173 -9.751 0.463 1.244 7.368 O20 S5H 22 S5H C21 C21 C 0 1 N N N -26.465 46.283 -11.554 2.498 0.062 7.253 C21 S5H 23 S5H CH1 CH1 C 0 1 N N N -15.785 42.304 -16.868 0.039 -0.190 -4.992 CH1 S5H 24 S5H OH1 OH1 O 0 1 N N N -16.125 42.633 -18.032 0.506 -1.299 -4.877 OH1 S5H 25 S5H CH2 CH2 C 0 1 N N N -15.248 40.889 -16.671 -0.056 0.449 -6.353 CH2 S5H 26 S5H CH3 CH3 C 0 1 N N N -13.745 40.859 -16.675 0.501 -0.508 -7.408 CH3 S5H 27 S5H CH4 CH4 C 0 1 N N N -13.196 41.470 -15.405 0.404 0.131 -8.769 CH4 S5H 28 S5H OH4 OH4 O 0 1 N N N -13.972 41.428 -14.397 -0.062 1.240 -8.883 OH4 S5H 29 S5H OH5 OH5 O 0 1 N N N -12.022 41.983 -15.406 0.837 -0.529 -9.853 OH5 S5H 30 S5H H11 1H1 H 0 1 N N N -20.136 44.072 -15.566 1.063 -1.523 -0.680 H11 S5H 31 S5H H12 2H1 H 0 1 N N N -20.331 42.385 -15.286 2.101 -0.189 -0.125 H12 S5H 32 S5H H21 1H2 H 0 1 N N N -18.111 41.828 -15.952 1.854 -0.157 -2.591 H21 S5H 33 S5H H22 2H2 H 0 1 N N N -18.417 43.179 -16.956 1.125 1.291 -1.858 H22 S5H 34 S5H H3 H3 H 0 1 N N N -17.062 44.708 -15.592 -0.380 -1.228 -2.697 H3 S5H 35 S5H H41 1H4 H 0 1 N N N -16.976 42.373 -13.463 -2.393 0.117 -2.162 H41 S5H 36 S5H H42 2H4 H 0 1 N N N -16.033 43.756 -13.313 -1.354 1.451 -1.607 H42 S5H 37 S5H H5 H5 H 0 1 N N N -18.186 45.209 -13.638 -1.416 -1.363 -0.429 H5 S5H 38 S5H H61 1H6 H 0 1 N N N -17.999 43.362 -11.188 -3.431 -0.025 0.105 H61 S5H 39 S5H H62 2H6 H 0 1 N N N -17.110 44.788 -11.399 -2.397 1.313 0.658 H62 S5H 40 S5H H71 1H7 H 0 1 N N N -19.206 45.192 -10.036 -2.451 -1.498 1.843 H71 S5H 41 S5H H72 2H7 H 0 1 N N N -19.119 46.236 -11.386 -3.186 -0.050 2.572 H72 S5H 42 S5H H8 H8 H 0 1 N N N -20.886 43.742 -11.050 -0.958 1.027 2.693 H8 S5H 43 S5H H9 H9 H 0 1 N N N -20.497 45.352 -13.697 0.016 -1.643 1.598 H9 S5H 44 S5H H111 1H11 H 0 0 N N N -22.124 43.869 -14.675 2.259 -0.702 1.692 H111 S5H 45 S5H H112 2H11 H 0 0 N N N -22.238 42.888 -13.287 1.624 0.830 2.323 H112 S5H 46 S5H H121 1H12 H 0 0 N N N -23.364 45.747 -13.674 1.494 -1.879 3.734 H121 S5H 47 S5H H122 2H12 H 0 0 N N N -24.205 44.364 -13.154 2.550 -0.509 4.173 H122 S5H 48 S5H H14 H14 H 0 1 N N N -21.263 46.535 -12.082 -0.889 -1.808 3.820 H14 S5H 49 S5H H151 1H15 H 0 0 N N N -21.305 45.868 -9.160 -2.837 -0.861 4.889 H151 S5H 50 S5H H152 2H15 H 0 0 N N N -20.919 47.302 -9.908 -2.098 0.772 4.944 H152 S5H 51 S5H H161 1H16 H 0 0 N N N -23.591 46.696 -8.874 -1.517 -1.651 6.664 H161 S5H 52 S5H H162 2H16 H 0 0 N N N -23.239 48.070 -9.761 -1.415 0.080 7.088 H162 S5H 53 S5H H17 H17 H 0 1 N N N -24.147 47.152 -11.843 0.724 -1.685 6.143 H17 S5H 54 S5H H181 1H18 H 0 0 N N N -23.027 44.340 -9.617 0.429 1.594 3.433 H181 S5H 55 S5H H182 2H18 H 0 0 N N N -24.157 43.523 -10.848 -0.449 1.674 4.978 H182 S5H 56 S5H H183 3H18 H 0 0 N N N -22.521 43.190 -10.988 1.330 1.680 4.966 H183 S5H 57 S5H H191 1H19 H 0 0 N N N -19.563 42.308 -11.650 0.053 2.056 -0.530 H191 S5H 58 S5H H192 2H19 H 0 0 N N N -20.553 41.574 -13.023 -0.687 1.959 1.084 H192 S5H 59 S5H H193 3H19 H 0 0 N N N -18.873 41.390 -13.094 1.080 1.843 0.907 H193 S5H 60 S5H H211 1H21 H 0 0 N N N -27.487 45.921 -11.293 2.847 0.859 7.910 H211 S5H 61 S5H H212 2H21 H 0 0 N N N -26.492 47.395 -11.631 2.609 -0.898 7.756 H212 S5H 62 S5H H213 3H21 H 0 0 N N N -26.245 45.991 -12.607 3.087 0.063 6.336 H213 S5H 63 S5H HH21 1HH2 H 0 0 N N N -15.661 40.422 -15.746 -1.100 0.669 -6.578 HH21 S5H 64 S5H HH22 2HH2 H 0 0 N N N -15.670 40.185 -17.425 0.520 1.374 -6.361 HH22 S5H 65 S5H HH31 1HH3 H 0 0 N N N -13.352 39.828 -16.841 1.544 -0.728 -7.183 HH31 S5H 66 S5H HH32 2HH3 H 0 0 N N N -13.324 41.347 -17.584 -0.075 -1.433 -7.400 HH32 S5H 67 S5H HOH5 5HOH H 0 0 N N N -11.677 42.366 -14.608 0.775 -0.118 -10.727 HOH5 S5H 68 # 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 S5H C1 C2 SING N N 1 S5H C1 C10 SING N N 2 S5H C1 H11 SING N N 3 S5H C1 H12 SING N N 4 S5H C2 C3 SING N N 5 S5H C2 H21 SING N N 6 S5H C2 H22 SING N N 7 S5H C3 O3 SING N N 8 S5H C3 C4 SING N N 9 S5H C3 H3 SING N N 10 S5H O3 CH1 SING N N 11 S5H C4 C5 SING N N 12 S5H C4 H41 SING N N 13 S5H C4 H42 SING N N 14 S5H C5 C6 SING N N 15 S5H C5 C10 SING N N 16 S5H C5 H5 SING N N 17 S5H C6 C7 SING N N 18 S5H C6 H61 SING N N 19 S5H C6 H62 SING N N 20 S5H C7 C8 SING N N 21 S5H C7 H71 SING N N 22 S5H C7 H72 SING N N 23 S5H C8 C9 SING N N 24 S5H C8 C14 SING N N 25 S5H C8 H8 SING N N 26 S5H C9 C10 SING N N 27 S5H C9 C11 SING N N 28 S5H C9 H9 SING N N 29 S5H C10 C19 SING N N 30 S5H C11 C12 SING N N 31 S5H C11 H111 SING N N 32 S5H C11 H112 SING N N 33 S5H C12 C13 SING N N 34 S5H C12 H121 SING N N 35 S5H C12 H122 SING N N 36 S5H C13 C14 SING N N 37 S5H C13 C17 SING N N 38 S5H C13 C18 SING N N 39 S5H C14 C15 SING N N 40 S5H C14 H14 SING N N 41 S5H C15 C16 SING N N 42 S5H C15 H151 SING N N 43 S5H C15 H152 SING N N 44 S5H C16 C17 SING N N 45 S5H C16 H161 SING N N 46 S5H C16 H162 SING N N 47 S5H C17 C20 SING N N 48 S5H C17 H17 SING N N 49 S5H C18 H181 SING N N 50 S5H C18 H182 SING N N 51 S5H C18 H183 SING N N 52 S5H C19 H191 SING N N 53 S5H C19 H192 SING N N 54 S5H C19 H193 SING N N 55 S5H C20 O20 DOUB N N 56 S5H C20 C21 SING N N 57 S5H C21 H211 SING N N 58 S5H C21 H212 SING N N 59 S5H C21 H213 SING N N 60 S5H CH1 OH1 DOUB N N 61 S5H CH1 CH2 SING N N 62 S5H CH2 CH3 SING N N 63 S5H CH2 HH21 SING N N 64 S5H CH2 HH22 SING N N 65 S5H CH3 CH4 SING N N 66 S5H CH3 HH31 SING N N 67 S5H CH3 HH32 SING N N 68 S5H CH4 OH4 DOUB N N 69 S5H CH4 OH5 SING N N 70 S5H OH5 HOH5 SING N N 71 # 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 S5H SMILES ACDLabs 10.04 "O=C(O)CCC(=O)OC4CCC3(C1C(C2C(CC1)(C)C(C(=O)C)CC2)CCC3C4)C" S5H SMILES_CANONICAL CACTVS 3.341 "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O" S5H SMILES CACTVS 3.341 "CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O" S5H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=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)OC(=O)CCC(=O)O)C)C" S5H SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C" S5H InChI InChI 1.03 "InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1" S5H InChIKey InChI 1.03 UVTGFMKBPVLATL-DSOJQRAMSA-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 S5H "SYSTEMATIC NAME" ACDLabs 10.04 "4-oxo-4-{[(3alpha,5beta,8alpha,14beta,17alpha)-20-oxopregnan-3-yl]oxy}butanoic acid" S5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic 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 S5H "Create component" 1999-07-08 PDBJ S5H "Modify descriptor" 2011-06-04 RCSB #