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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h27H 
S5H InChIKey         InChI                1.02b UVTGFMKBPVLATL-STLRXXDZDU                                                                                                                                                                   
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                                                                                                                                       
# 
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" 
# 
