data_DHO
# 
_chem_comp.id                                    DHO 
_chem_comp.name                                  "DEOXYCHOLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H40 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      DXC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        392.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DHO 
_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        1FM4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DHO C1   C1   C 0 1 N N N 16.015 0.078  12.136 1.405  1.125  -4.184 C1   DHO 1  
DHO C2   C2   C 0 1 N N N 15.524 -1.132 11.350 1.778  -0.307 -4.570 C2   DHO 2  
DHO C3   C3   C 0 1 N N R 15.539 -0.735 9.802  0.691  -0.892 -5.473 C3   DHO 3  
DHO O3   O3   O 0 1 N N N 15.074 -1.832 9.029  1.040  -2.230 -5.833 O3   DHO 4  
DHO C4   C4   C 0 1 N N N 14.637 0.476  9.578  -0.644 -0.895 -4.727 C4   DHO 5  
DHO C5   C5   C 0 1 N N R 15.148 1.717  10.438 -1.017 0.537  -4.342 C5   DHO 6  
DHO C6   C6   C 0 1 N N N 14.288 2.994  10.212 -2.353 0.532  -3.597 C6   DHO 7  
DHO C7   C7   C 0 1 N N N 12.828 2.762  10.721 -2.230 -0.316 -2.330 C7   DHO 8  
DHO C8   C8   C 0 1 N N R 12.780 2.417  12.264 -1.146 0.271  -1.426 C8   DHO 9  
DHO C9   C9   C 0 1 N N S 13.646 1.097  12.481 0.201  0.282  -2.164 C9   DHO 10 
DHO C10  C10  C 0 1 N N S 15.176 1.329  11.982 0.070  1.120  -3.437 C10  DHO 11 
DHO C11  C11  C 0 1 N N N 13.595 0.713  14.004 1.323  0.833  -1.290 C11  DHO 12 
DHO C12  C12  C 0 1 N N S 12.121 0.473  14.461 1.419  0.072  0.043  C12  DHO 13 
DHO O12  O12  O 0 1 N N N 11.582 -0.577 13.708 1.729  -1.300 -0.201 O12  DHO 14 
DHO C13  C13  C 0 1 N N R 11.245 1.776  14.278 0.070  0.118  0.729  C13  DHO 15 
DHO C14  C14  C 0 1 N N S 11.361 2.159  12.752 -0.973 -0.582 -0.184 C14  DHO 16 
DHO C15  C15  C 0 1 N N N 10.338 3.331  12.592 -2.190 -0.667 0.742  C15  DHO 17 
DHO C16  C16  C 0 1 N N N 9.211  2.946  13.574 -1.563 -1.073 2.104  C16  DHO 18 
DHO C17  C17  C 0 1 N N R 9.701  1.664  14.329 -0.086 -0.609 2.060  C17  DHO 19 
DHO C18  C18  C 0 1 N N N 11.832 2.974  15.166 -0.386 1.571  0.876  C18  DHO 20 
DHO C19  C19  C 0 1 N N N 15.822 2.482  12.823 -0.302 2.552  -3.047 C19  DHO 21 
DHO C20  C20  C 0 1 N N R 9.008  1.462  15.735 0.205  0.342  3.222  C20  DHO 22 
DHO C21  C21  C 0 1 N N N 9.374  0.262  16.528 1.647  0.841  3.123  C21  DHO 23 
DHO C22  C22  C 0 1 N N N 7.413  1.551  15.554 0.011  -0.397 4.548  C22  DHO 24 
DHO C23  C23  C 0 1 N N N 6.577  0.293  15.783 0.302  0.554  5.710  C23  DHO 25 
DHO O25  O25  O 0 1 N N N 4.431  0.024  14.761 -0.223 -1.335 7.016  O25  DHO 26 
DHO C24  C24  C 0 1 N N N 5.129  0.521  15.655 0.111  -0.174 7.015  C24  DHO 27 
DHO O26  O26  O 0 1 N N N 4.583  1.253  16.501 0.313  0.467  8.177  O26  DHO 28 
DHO H11  1H1  H 0 1 N N N 16.121 -0.182 13.214 2.180  1.542  -3.541 H11  DHO 29 
DHO H12A 2H1  H 0 0 N N N 17.078 0.295  11.881 1.315  1.732  -5.085 H12A DHO 30 
DHO H21  1H2  H 0 1 N N N 16.106 -2.057 11.567 1.868  -0.914 -3.669 H21  DHO 31 
DHO H22  2H2  H 0 1 N N N 14.530 -1.501 11.695 2.730  -0.304 -5.102 H22  DHO 32 
DHO H3   H3   H 0 1 N N N 16.578 -0.480 9.490  0.603  -0.285 -6.375 H3   DHO 33 
DHO HO3  HO3  H 0 1 N N N 15.082 -1.596 8.108  1.885  -2.183 -6.299 HO3  DHO 34 
DHO H41  1H4  H 0 1 N N N 14.544 0.730  8.496  -0.555 -1.503 -3.827 H41  DHO 35 
DHO H42  2H4  H 0 1 N N N 13.566 0.240  9.784  -1.418 -1.312 -5.372 H42  DHO 36 
DHO H5   H5   H 0 1 N N N 16.180 1.960  10.094 -1.105 1.144  -5.242 H5   DHO 37 
DHO H61  1H6  H 0 1 N N N 14.752 3.895  10.676 -3.127 0.113  -4.241 H61  DHO 38 
DHO H62  2H6  H 0 1 N N N 14.309 3.326  9.148  -2.621 1.553  -3.325 H62  DHO 39 
DHO HC7  HC7  H 0 1 N N N 12.174 3.633  10.482 -1.963 -1.337 -2.601 HC7  DHO 40 
DHO H7   H7   H 0 1 N N N 12.309 1.981  10.117 -3.183 -0.319 -1.800 H7   DHO 41 
DHO H8   H8   H 0 1 N N N 13.178 3.284  12.840 -1.416 1.287  -1.139 H8   DHO 42 
DHO H9   H9   H 0 1 N N N 13.225 0.260  11.875 0.442  -0.744 -2.441 H9   DHO 43 
DHO H111 1H11 H 0 0 N N N 14.246 -0.162 14.232 2.269  0.740  -1.823 H111 DHO 44 
DHO H112 2H11 H 0 0 N N N 14.107 1.472  14.639 1.131  1.886  -1.086 H112 DHO 45 
DHO H12  H12  H 0 1 N N N 12.115 0.211  15.545 2.189  0.520  0.670  H12  DHO 46 
DHO HO12 HO12 H 0 0 N N N 10.685 -0.723 13.986 2.578  -1.317 -0.664 HO12 DHO 47 
DHO H14  H14  H 0 1 N N N 11.105 1.313  12.071 -0.631 -1.581 -0.455 H14  DHO 48 
DHO H151 1H15 H 0 0 N N N 10.766 4.347  12.751 -2.887 -1.431 0.395  H151 DHO 49 
DHO H152 2H15 H 0 0 N N N 10.000 3.514  11.545 -2.685 0.300  0.819  H152 DHO 50 
DHO H161 1H16 H 0 0 N N N 8.917  3.776  14.257 -1.612 -2.155 2.230  H161 DHO 51 
DHO H162 2H16 H 0 0 N N N 8.219  2.816  13.080 -2.087 -0.577 2.920  H162 DHO 52 
DHO H17  H17  H 0 1 N N N 9.391  0.702  13.856 0.581  -1.470 2.101  H17  DHO 53 
DHO H181 1H18 H 0 0 N N N 11.214 3.893  15.036 -0.359 2.060  -0.097 H181 DHO 54 
DHO H182 2H18 H 0 0 N N N 11.929 2.686  16.238 -1.403 1.595  1.267  H182 DHO 55 
DHO H183 3H18 H 0 0 N N N 12.908 3.163  14.947 0.279  2.093  1.563  H183 DHO 56 
DHO H191 1H19 H 0 0 N N N 15.204 3.403  12.709 -0.391 3.162  -3.947 H191 DHO 57 
DHO H192 2H19 H 0 0 N N N 15.968 2.197  13.891 -1.253 2.548  -2.515 H192 DHO 58 
DHO H193 3H19 H 0 0 N N N 16.891 2.652  12.558 0.472  2.967  -2.403 H193 DHO 59 
DHO H20  H20  H 0 1 N N N 9.415  2.292  16.356 -0.477 1.190  3.176  H20  DHO 60 
DHO H211 1H21 H 0 0 N N N 8.885  0.119  17.519 2.330  -0.007 3.169  H211 DHO 61 
DHO H212 2H21 H 0 0 N N N 9.211  -0.649 15.906 1.786  1.368  2.179  H212 DHO 62 
DHO H213 3H21 H 0 0 N N N 10.480 0.235  16.659 1.855  1.519  3.951  H213 DHO 63 
DHO H221 1H22 H 0 0 N N N 7.021  2.367  16.203 -1.016 -0.753 4.618  H221 DHO 64 
DHO H222 2H22 H 0 0 N N N 7.186  1.954  14.539 0.693  -1.246 4.593  H222 DHO 65 
DHO H231 1H23 H 0 0 N N N 6.908  -0.530 15.107 1.330  0.909  5.639  H231 DHO 66 
DHO H232 2H23 H 0 0 N N N 6.818  -0.167 16.769 -0.379 1.403  5.664  H232 DHO 67 
DHO H26  H26  H 0 1 N N N 3.648  1.400  16.418 0.191  -0.000 9.015  H26  DHO 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 
DHO C1  C2   SING N N 1  
DHO C1  C10  SING N N 2  
DHO C1  H11  SING N N 3  
DHO C1  H12A SING N N 4  
DHO C2  C3   SING N N 5  
DHO C2  H21  SING N N 6  
DHO C2  H22  SING N N 7  
DHO C3  O3   SING N N 8  
DHO C3  C4   SING N N 9  
DHO C3  H3   SING N N 10 
DHO O3  HO3  SING N N 11 
DHO C4  C5   SING N N 12 
DHO C4  H41  SING N N 13 
DHO C4  H42  SING N N 14 
DHO C5  C6   SING N N 15 
DHO C5  C10  SING N N 16 
DHO C5  H5   SING N N 17 
DHO C6  C7   SING N N 18 
DHO C6  H61  SING N N 19 
DHO C6  H62  SING N N 20 
DHO C7  C8   SING N N 21 
DHO C7  HC7  SING N N 22 
DHO C7  H7   SING N N 23 
DHO C8  C9   SING N N 24 
DHO C8  C14  SING N N 25 
DHO C8  H8   SING N N 26 
DHO C9  C10  SING N N 27 
DHO C9  C11  SING N N 28 
DHO C9  H9   SING N N 29 
DHO C10 C19  SING N N 30 
DHO C11 C12  SING N N 31 
DHO C11 H111 SING N N 32 
DHO C11 H112 SING N N 33 
DHO C12 O12  SING N N 34 
DHO C12 C13  SING N N 35 
DHO C12 H12  SING N N 36 
DHO O12 HO12 SING N N 37 
DHO C13 C14  SING N N 38 
DHO C13 C17  SING N N 39 
DHO C13 C18  SING N N 40 
DHO C14 C15  SING N N 41 
DHO C14 H14  SING N N 42 
DHO C15 C16  SING N N 43 
DHO C15 H151 SING N N 44 
DHO C15 H152 SING N N 45 
DHO C16 C17  SING N N 46 
DHO C16 H161 SING N N 47 
DHO C16 H162 SING N N 48 
DHO C17 C20  SING N N 49 
DHO C17 H17  SING N N 50 
DHO C18 H181 SING N N 51 
DHO C18 H182 SING N N 52 
DHO C18 H183 SING N N 53 
DHO C19 H191 SING N N 54 
DHO C19 H192 SING N N 55 
DHO C19 H193 SING N N 56 
DHO C20 C21  SING N N 57 
DHO C20 C22  SING N N 58 
DHO C20 H20  SING N N 59 
DHO C21 H211 SING N N 60 
DHO C21 H212 SING N N 61 
DHO C21 H213 SING N N 62 
DHO C22 C23  SING N N 63 
DHO C22 H221 SING N N 64 
DHO C22 H222 SING N N 65 
DHO C23 C24  SING N N 66 
DHO C23 H231 SING N N 67 
DHO C23 H232 SING N N 68 
DHO O25 C24  DOUB N N 69 
DHO C24 O26  SING N N 70 
DHO O26 H26  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 
DHO SMILES           ACDLabs              10.04 O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C                                                                                                                                                   
DHO InChI            InChI                1.02b InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/f/h27H 
DHO InChIKey         InChI                1.02b KXGVEGMKQFWNSR-WHIRJYKVDZ                                                                                                                                                                           
DHO SMILES_CANONICAL CACTVS               3.341 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C                                                                                                             
DHO SMILES           CACTVS               3.341 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                         
DHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C                                                                                                          
DHO SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)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 
DHO "SYSTEMATIC NAME" ACDLabs              10.04 "(3beta,5beta,9beta,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid"                                                                                               
DHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid" 
# 
