data_CHD
# 
_chem_comp.id                                    CHD 
_chem_comp.name                                  "CHOLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H40 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-08 
_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                        408.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHD 
_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        1HRK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
CHD C1   C1   C 0 1 N N N 7.237  -17.943 -27.412 1.815  0.775  -4.042 C1   CHD 1  
CHD C2   C2   C 0 1 N N N 7.831  -16.570 -27.670 1.791  -0.702 -4.440 C2   CHD 2  
CHD C3   C3   C 0 1 N N R 9.197  -16.515 -26.986 0.601  -0.962 -5.365 C3   CHD 3  
CHD O3   O3   O 0 1 N N N 9.791  -15.235 -27.220 0.579  -2.342 -5.735 O3   CHD 4  
CHD C4   C4   C 0 1 N N N 9.032  -16.800 -25.503 -0.696 -0.608 -4.638 C4   CHD 5  
CHD C5   C5   C 0 1 N N S 8.375  -18.168 -25.213 -0.673 0.869  -4.240 C5   CHD 6  
CHD C6   C6   C 0 1 N N N 8.222  -18.445 -23.704 -1.972 1.222  -3.514 C6   CHD 7  
CHD C7   C7   C 0 1 N N R 7.207  -17.531 -23.017 -2.105 0.362  -2.255 C7   CHD 8  
CHD O7   O7   O 0 1 N N N 7.712  -16.231 -22.974 -2.125 -1.018 -2.622 O7   CHD 9  
CHD C8   C8   C 0 1 N N R 5.837  -17.620 -23.755 -0.916 0.626  -1.330 C8   CHD 10 
CHD C9   C9   C 0 1 N N S 6.000  -17.276 -25.246 0.395  0.275  -2.049 C9   CHD 11 
CHD C10  C10  C 0 1 N N S 7.006  -18.252 -25.921 0.517  1.128  -3.313 C10  CHD 12 
CHD C11  C11  C 0 1 N N N 4.619  -17.330 -25.915 1.609  0.494  -1.153 C11  CHD 13 
CHD C12  C12  C 0 1 N N S 3.569  -16.371 -25.259 1.473  -0.273 0.172  C12  CHD 14 
CHD O12  O12  O 0 1 N N N 3.949  -15.041 -25.442 1.402  -1.677 -0.084 O12  CHD 15 
CHD C13  C13  C 0 1 N N R 3.410  -16.751 -23.778 0.176  0.131  0.840  C13  CHD 16 
CHD C14  C14  C 0 1 N N S 4.808  -16.695 -23.108 -1.003 -0.251 -0.096 C14  CHD 17 
CHD C15  C15  C 0 1 N N N 4.509  -16.878 -21.610 -2.213 -0.009 0.813  C15  CHD 18 
CHD C16  C16  C 0 1 N N N 3.099  -16.254 -21.440 -1.742 -0.581 2.178  C16  CHD 19 
CHD C17  C17  C 0 1 N N R 2.651  -15.778 -22.839 -0.194 -0.536 2.160  C17  CHD 20 
CHD C18  C18  C 0 1 N N N 2.787  -18.148 -23.686 0.130  1.653  0.998  C18  CHD 21 
CHD C19  C19  C 0 1 N N N 6.453  -19.702 -25.876 0.541  2.604  -2.912 C19  CHD 22 
CHD C20  C20  C 0 1 N N R 1.112  -15.783 -22.944 0.325  0.291  3.337  C20  CHD 23 
CHD C21  C21  C 0 1 N N N 0.631  -15.363 -24.304 1.851  0.380  3.264  C21  CHD 24 
CHD C22  C22  C 0 1 N N N 0.515  -14.816 -21.915 -0.083 -0.377 4.651  C22  CHD 25 
CHD C23  C23  C 0 1 N N N -1.013 -14.775 -21.949 0.436  0.450  5.828  C23  CHD 26 
CHD O25  O25  O 0 1 N N N -1.042 -13.498 -19.917 -0.604 -1.235 7.105  O25  CHD 27 
CHD C24  C24  C 0 1 N N N -1.645 -13.837 -20.947 0.033  -0.208 7.122  C24  CHD 28 
CHD O26  O26  O 0 1 N N N -2.818 -13.452 -21.260 0.382  0.344  8.294  O26  CHD 29 
CHD H11  1H1  H 0 1 N N N 6.293  -18.077 -27.991 2.664  0.960  -3.383 H11  CHD 30 
CHD H12A 2H1  H 0 0 N N N 7.862  -18.736 -27.884 1.908  1.391  -4.937 H12A CHD 31 
CHD H21  1H2  H 0 1 N N N 7.880  -16.316 -28.754 1.698  -1.317 -3.545 H21  CHD 32 
CHD H22  2H2  H 0 1 N N N 7.155  -15.740 -27.354 2.717  -0.953 -4.958 H22  CHD 33 
CHD H3   H3   H 0 1 N N N 9.876  -17.291 -27.408 0.696  -0.347 -6.260 H3   CHD 34 
CHD HO3  HO3  H 0 1 N N N 10.639 -15.200 -26.794 1.413  -2.523 -6.189 HO3  CHD 35 
CHD H41  1H4  H 0 1 N N N 10.007 -16.708 -24.971 -0.791 -1.223 -3.743 H41  CHD 36 
CHD H42  2H4  H 0 1 N N N 8.471  -15.977 -25.001 -1.544 -0.793 -5.297 H42  CHD 37 
CHD H5   H5   H 0 1 N N N 9.053  -18.956 -25.615 -0.577 1.484  -5.135 H5   CHD 38 
CHD H61  1H6  H 0 1 N N N 7.974  -19.516 -23.522 -2.819 1.035  -4.173 H61  CHD 39 
CHD H62  2H6  H 0 1 N N N 9.210  -18.393 -23.190 -1.956 2.275  -3.233 H62  CHD 40 
CHD H7   H7   H 0 1 N N N 7.033  -17.857 -21.965 -3.031 0.614  -1.739 H7   CHD 41 
CHD HO7  HO7  H 0 1 N N N 7.081  -15.663 -22.547 -2.888 -1.141 -3.204 HO7  CHD 42 
CHD H8   H8   H 0 1 N N N 5.468  -18.669 -23.669 -0.905 1.675  -1.035 H8   CHD 43 
CHD H9   H9   H 0 1 N N N 6.416  -16.248 -25.361 0.352  -0.775 -2.335 H9   CHD 44 
CHD H111 1H11 H 0 0 N N N 4.702  -17.134 -27.009 2.503  0.151  -1.674 H111 CHD 45 
CHD H112 2H11 H 0 0 N N N 4.234  -18.376 -25.942 1.708  1.558  -0.940 H112 CHD 46 
CHD H12  H12  H 0 1 N N N 2.573  -16.482 -25.749 2.326  -0.057 0.815  H12  CHD 47 
CHD HO12 HO12 H 0 0 N N N 3.312  -14.459 -25.044 2.222  -1.920 -0.536 HO12 CHD 48 
CHD H14  H14  H 0 1 N N N 5.343  -15.728 -23.258 -0.941 -1.303 -0.374 H14  CHD 49 
CHD H151 1H15 H 0 0 N N N 4.594  -17.929 -21.247 -3.084 -0.552 0.447  H151 CHD 50 
CHD H152 2H15 H 0 0 N N N 5.285  -16.455 -20.930 -2.427 1.056  0.894  H152 CHD 51 
CHD H161 1H16 H 0 0 N N N 2.368  -16.943 -20.955 -2.085 -1.609 2.291  H161 CHD 52 
CHD H162 2H16 H 0 0 N N N 3.064  -15.448 -20.669 -2.125 0.033  2.993  H162 CHD 53 
CHD H17  H17  H 0 1 N N N 2.896  -14.722 -23.100 0.213  -1.546 2.200  H17  CHD 54 
CHD H181 1H18 H 0 0 N N N 2.671  -18.423 -22.611 0.304  2.124  0.030  H181 CHD 55 
CHD H182 2H18 H 0 0 N N N 1.827  -18.223 -24.249 -0.848 1.949  1.375  H182 CHD 56 
CHD H183 3H18 H 0 0 N N N 3.364  -18.909 -24.260 0.901  1.969  1.700  H183 CHD 57 
CHD H191 1H19 H 0 0 N N N 6.285  -19.925 -24.796 0.636  3.222  -3.805 H191 CHD 58 
CHD H192 2H19 H 0 0 N N N 5.549  -19.856 -26.510 -0.383 2.855  -2.393 H192 CHD 59 
CHD H193 3H19 H 0 0 N N N 7.104  -20.445 -26.391 1.389  2.787  -2.252 H193 CHD 60 
CHD H20  H20  H 0 1 N N N 0.781  -16.830 -22.753 -0.099 1.294  3.292  H20  CHD 61 
CHD H211 1H21 H 0 0 N N N -0.481 -15.366 -24.379 2.276  -0.622 3.309  H211 CHD 62 
CHD H212 2H21 H 0 0 N N N 1.050  -14.370 -24.590 2.143  0.856  2.328  H212 CHD 63 
CHD H213 3H21 H 0 0 N N N 1.090  -15.988 -25.104 2.222  0.969  4.102  H213 CHD 64 
CHD H221 1H22 H 0 0 N N N 0.884  -15.049 -20.889 -1.170 -0.440 4.703  H221 CHD 65 
CHD H222 2H22 H 0 0 N N N 0.943  -13.793 -22.034 0.341  -1.380 4.696  H222 CHD 66 
CHD H231 1H23 H 0 0 N N N -1.370 -14.537 -22.978 1.523  0.513  5.776  H231 CHD 67 
CHD H232 2H23 H 0 0 N N N -1.429 -15.802 -21.831 0.011  1.452  5.783  H232 CHD 68 
CHD H26  H26  H 0 1 N N N -3.215 -12.862 -20.630 0.124  -0.078 9.124  H26  CHD 69 
# 
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 
CHD C1  C2   SING N N 1  
CHD C1  C10  SING N N 2  
CHD C1  H11  SING N N 3  
CHD C1  H12A SING N N 4  
CHD C2  C3   SING N N 5  
CHD C2  H21  SING N N 6  
CHD C2  H22  SING N N 7  
CHD C3  O3   SING N N 8  
CHD C3  C4   SING N N 9  
CHD C3  H3   SING N N 10 
CHD O3  HO3  SING N N 11 
CHD C4  C5   SING N N 12 
CHD C4  H41  SING N N 13 
CHD C4  H42  SING N N 14 
CHD C5  C6   SING N N 15 
CHD C5  C10  SING N N 16 
CHD C5  H5   SING N N 17 
CHD C6  C7   SING N N 18 
CHD C6  H61  SING N N 19 
CHD C6  H62  SING N N 20 
CHD C7  O7   SING N N 21 
CHD C7  C8   SING N N 22 
CHD C7  H7   SING N N 23 
CHD O7  HO7  SING N N 24 
CHD C8  C9   SING N N 25 
CHD C8  C14  SING N N 26 
CHD C8  H8   SING N N 27 
CHD C9  C10  SING N N 28 
CHD C9  C11  SING N N 29 
CHD C9  H9   SING N N 30 
CHD C10 C19  SING N N 31 
CHD C11 C12  SING N N 32 
CHD C11 H111 SING N N 33 
CHD C11 H112 SING N N 34 
CHD C12 O12  SING N N 35 
CHD C12 C13  SING N N 36 
CHD C12 H12  SING N N 37 
CHD O12 HO12 SING N N 38 
CHD C13 C14  SING N N 39 
CHD C13 C17  SING N N 40 
CHD C13 C18  SING N N 41 
CHD C14 C15  SING N N 42 
CHD C14 H14  SING N N 43 
CHD C15 C16  SING N N 44 
CHD C15 H151 SING N N 45 
CHD C15 H152 SING N N 46 
CHD C16 C17  SING N N 47 
CHD C16 H161 SING N N 48 
CHD C16 H162 SING N N 49 
CHD C17 C20  SING N N 50 
CHD C17 H17  SING N N 51 
CHD C18 H181 SING N N 52 
CHD C18 H182 SING N N 53 
CHD C18 H183 SING N N 54 
CHD C19 H191 SING N N 55 
CHD C19 H192 SING N N 56 
CHD C19 H193 SING N N 57 
CHD C20 C21  SING N N 58 
CHD C20 C22  SING N N 59 
CHD C20 H20  SING N N 60 
CHD C21 H211 SING N N 61 
CHD C21 H212 SING N N 62 
CHD C21 H213 SING N N 63 
CHD C22 C23  SING N N 64 
CHD C22 H221 SING N N 65 
CHD C22 H222 SING N N 66 
CHD C23 C24  SING N N 67 
CHD C23 H231 SING N N 68 
CHD C23 H232 SING N N 69 
CHD O25 C24  DOUB N N 70 
CHD C24 O26  SING N N 71 
CHD O26 H26  SING N N 72 
# 
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 
CHD SMILES           ACDLabs              10.04 O=C(O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C                                                                                                                                                            
CHD InChI            InChI                1.02b InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H 
CHD InChIKey         InChI                1.02b BHQCQFFYRZLCQQ-NQEZNTFZDD                                                                                                                                                                                     
CHD SMILES_CANONICAL CACTVS               3.341 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C                                                                                                                
CHD SMILES           CACTVS               3.341 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                             
CHD 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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C                                                                                                            
CHD SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)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 
CHD "SYSTEMATIC NAME" ACDLabs              10.04 "(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid"                                                                                         
CHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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" 
# 
