data_DXC
# 
_chem_comp.id                                    DXC 
_chem_comp.name                                  "(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC 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                         "DEOXYCHOLIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-26 
_chem_comp.pdbx_modified_date                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         DHO 
_chem_comp.formula_weight                        392.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DXC 
_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        1E3V 
_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 
DXC C1   C1   C 0 1 N N R 4.853 -3.500  84.879 0.691  -0.892 -5.473 C1   DXC 1  
DXC C2   C2   C 0 1 N N N 3.819 -4.194  83.985 -0.644 -0.895 -4.727 C2   DXC 2  
DXC C3   C3   C 0 1 N N R 2.456 -4.345  84.699 -1.017 0.537  -4.342 C3   DXC 3  
DXC C4   C4   C 0 1 N N S 2.586 -5.084  86.069 0.070  1.120  -3.437 C4   DXC 4  
DXC C5   C5   C 0 1 N N N 3.633 -4.316  86.923 1.405  1.125  -4.184 C5   DXC 5  
DXC C6   C6   C 0 1 N N N 5.002 -4.248  86.228 1.778  -0.307 -4.570 C6   DXC 6  
DXC C7   C7   C 0 1 N N N 1.438 -5.058  83.772 -2.353 0.532  -3.597 C7   DXC 7  
DXC C8   C8   C 0 1 N N N 1.772 -6.549  83.589 -2.230 -0.316 -2.330 C8   DXC 8  
DXC C9   C9   C 0 1 N N R 1.934 -7.291  84.928 -1.146 0.271  -1.426 C9   DXC 9  
DXC C10  C10  C 0 1 N N S 2.999 -6.588  85.820 0.201  0.282  -2.164 C10  DXC 10 
DXC C11  C11  C 0 1 N N S 2.359 -8.763  84.718 -0.973 -0.582 -0.184 C11  DXC 11 
DXC C12  C12  C 0 1 N N R 2.517 -9.540  86.042 0.070  0.118  0.729  C12  DXC 12 
DXC C13  C13  C 0 1 N N S 3.566 -8.871  86.950 1.419  0.072  0.043  C13  DXC 13 
DXC C14  C14  C 0 1 N N N 3.155 -7.383  87.157 1.323  0.833  -1.290 C14  DXC 14 
DXC C15  C15  C 0 1 N N N 1.517 -9.696  83.840 -2.190 -0.667 0.742  C15  DXC 15 
DXC C16  C16  C 0 1 N N N 1.887 -11.116 84.309 -1.563 -1.073 2.104  C16  DXC 16 
DXC C17  C17  C 0 1 N N R 2.906 -10.929 85.454 -0.086 -0.609 2.060  C17  DXC 17 
DXC C18  C18  C 0 1 N N N 1.248 -5.053  86.853 -0.302 2.552  -3.047 C18  DXC 18 
DXC C19  C19  C 0 1 N N R 2.968 -12.184 86.394 0.205  0.342  3.222  C19  DXC 19 
DXC O1   O1   O 0 1 N N N 4.844 -8.961  86.334 1.729  -1.300 -0.201 O1   DXC 20 
DXC O2   O2   O 0 1 N N N 6.061 -3.399  84.151 1.040  -2.230 -5.833 O2   DXC 21 
DXC C20  C20  C 0 1 N N N 1.176 -9.622  86.815 -0.386 1.571  0.876  C20  DXC 22 
DXC C21  C21  C 0 1 N N N 3.350 -13.446 85.578 0.011  -0.397 4.548  C21  DXC 23 
DXC C22  C22  C 0 1 N N N 4.731 -13.414 84.923 0.302  0.554  5.710  C22  DXC 24 
DXC C23  C23  C 0 1 N N N 4.626 -14.046 83.541 0.111  -0.174 7.015  C23  DXC 25 
DXC O3   O3   O 0 1 N N N 4.774 -13.466 82.516 -0.223 -1.335 7.016  O3   DXC 26 
DXC O4   O4   O 0 1 N N N 4.346 -15.348 83.605 0.313  0.467  8.177  O4   DXC 27 
DXC C24  C24  C 0 1 N N N 3.978 -12.007 87.537 1.647  0.841  3.123  C24  DXC 28 
DXC H1   H1   H 0 1 N N N 4.524 -2.469  85.150 0.603  -0.285 -6.375 H1   DXC 29 
DXC H22  2H2  H 0 1 N N N 3.709 -3.669  83.006 -0.555 -1.503 -3.827 H22  DXC 30 
DXC H21  1H2  H 0 1 N N N 4.195 -5.176  83.614 -1.418 -1.312 -5.372 H21  DXC 31 
DXC H3   H3   H 0 1 N N N 2.077 -3.320  84.923 -1.105 1.144  -5.242 H3   DXC 32 
DXC H52  2H5  H 0 1 N N N 3.266 -3.299  87.195 2.180  1.542  -3.541 H52  DXC 33 
DXC H51  1H5  H 0 1 N N N 3.719 -4.751  87.945 1.315  1.732  -5.085 H51  DXC 34 
DXC H62  2H6  H 0 1 N N N 5.464 -5.255  86.104 1.868  -0.914 -3.669 H62  DXC 35 
DXC H61  1H6  H 0 1 N N N 5.785 -3.794  86.879 2.730  -0.304 -5.102 H61  DXC 36 
DXC H72  2H7  H 0 1 N N N 0.393 -4.918  84.135 -3.127 0.113  -4.241 H72  DXC 37 
DXC H71  1H7  H 0 1 N N N 1.352 -4.538  82.789 -2.621 1.553  -3.325 H71  DXC 38 
DXC H82  2H8  H 0 1 N N N 1.015 -7.051  82.942 -1.963 -1.337 -2.601 H82  DXC 39 
DXC H81  1H8  H 0 1 N N N 2.674 -6.680  82.947 -3.183 -0.319 -1.800 H81  DXC 40 
DXC H9   H9   H 0 1 N N N 0.939 -7.269  85.432 -1.416 1.287  -1.139 H9   DXC 41 
DXC H10  H10  H 0 1 N N N 3.988 -6.578  85.305 0.442  -0.744 -2.441 H10  DXC 42 
DXC H11  H11  H 0 1 N N N 3.304 -8.553  84.166 -0.631 -1.581 -0.455 H11  DXC 43 
DXC H13  H13  H 0 1 N N N 3.617 -9.380  87.940 2.189  0.520  0.670  H13  DXC 44 
DXC H142 2H14 H 0 0 N N N 3.868 -6.867  87.841 2.269  0.740  -1.823 H142 DXC 45 
DXC H141 1H14 H 0 0 N N N 2.226 -7.311  87.769 1.131  1.886  -1.086 H141 DXC 46 
DXC H152 2H15 H 0 0 N N N 0.423 -9.480  83.867 -2.887 -1.431 0.395  H152 DXC 47 
DXC H151 1H15 H 0 0 N N N 1.650 -9.531  82.745 -2.685 0.300  0.819  H151 DXC 48 
DXC H162 2H16 H 0 0 N N N 1.004 -11.735 84.593 -1.612 -2.155 2.230  H162 DXC 49 
DXC H161 1H16 H 0 0 N N N 2.254 -11.775 83.488 -2.087 -0.577 2.920  H161 DXC 50 
DXC H17  H17  H 0 1 N N N 3.981 -10.893 85.163 0.581  -1.470 2.101  H17  DXC 51 
DXC H183 3H18 H 0 0 N N N 1.340 -5.580  87.830 -0.391 3.162  -3.947 H183 DXC 52 
DXC H182 2H18 H 0 0 N N N 0.873 -4.010  86.983 -1.253 2.548  -2.515 H182 DXC 53 
DXC H181 1H18 H 0 0 N N N 0.407 -5.461  86.245 0.472  2.967  -2.403 H181 DXC 54 
DXC H19  H19  H 0 1 N N N 1.953 -12.302 86.841 -0.477 1.190  3.176  H19  DXC 55 
DXC H1O1 1H1O H 0 0 N N N 5.491 -8.548  86.894 2.578  -1.317 -0.664 H1O1 DXC 56 
DXC H2   H2   H 0 1 N N N 6.701 -2.968  84.705 1.885  -2.183 -6.299 H2   DXC 57 
DXC H203 3H20 H 0 0 N N N 1.290 -10.183 87.771 -0.359 2.060  -0.097 H203 DXC 58 
DXC H202 2H20 H 0 0 N N N 0.740 -8.609  86.985 -1.403 1.595  1.267  H202 DXC 59 
DXC H201 1H20 H 0 0 N N N 0.365 -10.054 86.182 0.279  2.093  1.563  H201 DXC 60 
DXC H212 2H21 H 0 0 N N N 3.250 -14.356 86.214 -1.016 -0.753 4.618  H212 DXC 61 
DXC H211 1H21 H 0 0 N N N 2.568 -13.655 84.810 0.693  -1.246 4.593  H211 DXC 62 
DXC H222 2H22 H 0 0 N N N 5.166 -12.387 84.892 1.330  0.909  5.639  H222 DXC 63 
DXC H221 1H22 H 0 0 N N N 5.515 -13.893 85.554 -0.379 1.403  5.664  H221 DXC 64 
DXC HO4  HO4  H 0 1 N N N 4.280 -15.742 82.743 0.191  -0.000 9.015  HO4  DXC 65 
DXC H243 3H24 H 0 0 N N N 4.022 -12.898 88.204 2.330  -0.007 3.169  H243 DXC 66 
DXC H242 2H24 H 0 0 N N N 4.988 -11.747 87.144 1.786  1.368  2.179  H242 DXC 67 
DXC H241 1H24 H 0 0 N N N 3.769 -11.078 88.118 1.855  1.519  3.951  H241 DXC 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 
DXC C1  C2   SING N N 1  
DXC C1  C6   SING N N 2  
DXC C1  O2   SING N N 3  
DXC C1  H1   SING N N 4  
DXC C2  C3   SING N N 5  
DXC C2  H22  SING N N 6  
DXC C2  H21  SING N N 7  
DXC C3  C4   SING N N 8  
DXC C3  C7   SING N N 9  
DXC C3  H3   SING N N 10 
DXC C4  C5   SING N N 11 
DXC C4  C10  SING N N 12 
DXC C4  C18  SING N N 13 
DXC C5  C6   SING N N 14 
DXC C5  H52  SING N N 15 
DXC C5  H51  SING N N 16 
DXC C6  H62  SING N N 17 
DXC C6  H61  SING N N 18 
DXC C7  C8   SING N N 19 
DXC C7  H72  SING N N 20 
DXC C7  H71  SING N N 21 
DXC C8  C9   SING N N 22 
DXC C8  H82  SING N N 23 
DXC C8  H81  SING N N 24 
DXC C9  C10  SING N N 25 
DXC C9  C11  SING N N 26 
DXC C9  H9   SING N N 27 
DXC C10 C14  SING N N 28 
DXC C10 H10  SING N N 29 
DXC C11 C12  SING N N 30 
DXC C11 C15  SING N N 31 
DXC C11 H11  SING N N 32 
DXC C12 C13  SING N N 33 
DXC C12 C17  SING N N 34 
DXC C12 C20  SING N N 35 
DXC C13 C14  SING N N 36 
DXC C13 O1   SING N N 37 
DXC C13 H13  SING N N 38 
DXC C14 H142 SING N N 39 
DXC C14 H141 SING N N 40 
DXC C15 C16  SING N N 41 
DXC C15 H152 SING N N 42 
DXC C15 H151 SING N N 43 
DXC C16 C17  SING N N 44 
DXC C16 H162 SING N N 45 
DXC C16 H161 SING N N 46 
DXC C17 C19  SING N N 47 
DXC C17 H17  SING N N 48 
DXC C18 H183 SING N N 49 
DXC C18 H182 SING N N 50 
DXC C18 H181 SING N N 51 
DXC C19 C21  SING N N 52 
DXC C19 C24  SING N N 53 
DXC C19 H19  SING N N 54 
DXC O1  H1O1 SING N N 55 
DXC O2  H2   SING N N 56 
DXC C20 H203 SING N N 57 
DXC C20 H202 SING N N 58 
DXC C20 H201 SING N N 59 
DXC C21 C22  SING N N 60 
DXC C21 H212 SING N N 61 
DXC C21 H211 SING N N 62 
DXC C22 C23  SING N N 63 
DXC C22 H222 SING N N 64 
DXC C22 H221 SING N N 65 
DXC C23 O3   DOUB N N 66 
DXC C23 O4   SING N N 67 
DXC O4  HO4  SING N N 68 
DXC C24 H243 SING N N 69 
DXC C24 H242 SING N N 70 
DXC C24 H241 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 
DXC SMILES           ACDLabs              10.04 O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C                                                                                                                                                   
DXC 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 
DXC InChIKey         InChI                1.02b KXGVEGMKQFWNSR-WHIRJYKVDZ                                                                                                                                                                           
DXC 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                                                                                                             
DXC 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                                                                                                                         
DXC 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                                                                                                          
DXC 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 
DXC "SYSTEMATIC NAME" ACDLabs              10.04 "(3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid"                                                                                            
DXC "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" 
# 
