data_IU6
# 
_chem_comp.id                                    IU6 
_chem_comp.name                                  "6-ETHYL-ISO-URSODEOXYCHOLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H44 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-25 
_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                      CHC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        420.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IU6 
_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        1OT7 
_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 
IU6 C1   C1   C 0 1 N N N 8.784  35.158 16.207 -3.643 -2.311 -0.821 C1   IU6 1  
IU6 C10  C10  C 0 1 N N S 9.428  36.601 16.453 -2.999 -0.945 -1.062 C10  IU6 2  
IU6 C11  C11  C 0 1 N N N 11.795 35.973 15.361 -0.760 -1.967 -0.477 C11  IU6 3  
IU6 C12  C12  C 0 1 N N N 13.382 35.923 15.451 0.557  -1.820 0.304  C12  IU6 4  
IU6 C13  C13  C 0 1 N N R 13.983 37.375 15.652 1.128  -0.454 -0.024 C13  IU6 5  
IU6 C14  C14  C 0 1 N N S 13.262 38.017 16.896 0.145  0.627  0.501  C14  IU6 6  
IU6 C15  C15  C 0 1 N N N 14.067 39.387 17.074 0.981  1.907  0.400  C15  IU6 7  
IU6 C16  C16  C 0 1 N N N 15.479 38.827 17.060 2.380  1.448  0.895  C16  IU6 8  
IU6 C17  C17  C 0 1 N N R 15.503 37.491 16.176 2.445  -0.082 0.659  C17  IU6 9  
IU6 C18  C18  C 0 1 N N N 13.719 38.236 14.277 1.269  -0.301 -1.540 C18  IU6 10 
IU6 C19  C19  C 0 1 N N N 8.966  37.357 15.223 -2.603 -0.820 -2.535 C19  IU6 11 
IU6 O1A  O1A  O 0 1 N N N 11.566 38.082 19.340 -2.457 1.484  1.394  O1A  IU6 12 
IU6 O1B  O1B  O 0 1 N N N 8.624  33.849 19.749 -5.418 -1.446 2.375  O1B  IU6 13 
IU6 C2   C2   C 0 1 N N N 9.033  34.155 17.370 -4.046 -2.435 0.649  C2   IU6 14 
IU6 C20  C20  C 0 1 N N R 16.647 37.506 15.037 3.637  -0.429 -0.236 C20  IU6 15 
IU6 C21  C21  C 0 1 N N N 16.598 36.120 14.200 3.663  -1.939 -0.487 C21  IU6 16 
IU6 C22  C22  C 0 1 N N N 18.043 37.669 15.637 4.934  -0.004 0.454  C22  IU6 17 
IU6 C23  C23  C 0 1 N N N 19.185 37.703 14.568 6.114  -0.237 -0.492 C23  IU6 18 
IU6 C24  C24  C 0 1 N N N 20.567 37.884 15.068 7.393  0.182  0.188  C24  IU6 19 
IU6 C3   C3   C 0 1 N N R 8.416  34.748 18.716 -5.044 -1.330 1.001  C3   IU6 20 
IU6 C4   C4   C 0 1 N N N 9.072  36.209 19.080 -4.397 0.035  0.762  C4   IU6 21 
IU6 O4   O4   O 0 1 N N N 20.970 39.061 15.162 7.363  0.621  1.313  O4   IU6 22 
IU6 O4A  O4A  O 0 1 N N N 21.261 36.877 15.381 8.564  0.067  -0.457 O4A  IU6 23 
IU6 C5   C5   C 0 1 N N S 8.832  37.257 17.853 -3.981 0.208  -0.689 C5   IU6 24 
IU6 C6   C6   C 0 1 N N R 9.465  38.713 18.045 -3.324 1.578  -0.859 C6   IU6 25 
IU6 C26  C26  C 0 1 N N N 9.012  39.292 19.322 -4.315 2.672  -0.455 C26  IU6 26 
IU6 C25  C25  C 0 1 N N N 7.612  39.932 19.356 -3.706 4.045  -0.743 C25  IU6 27 
IU6 C7   C7   C 0 1 N N R 11.045 38.734 18.125 -2.081 1.665  0.027  C7   IU6 28 
IU6 C8   C8   C 0 1 N N S 11.671 38.091 16.830 -1.090 0.572  -0.378 C8   IU6 29 
IU6 C9   C9   C 0 1 N N S 11.108 36.557 16.597 -1.753 -0.802 -0.187 C9   IU6 30 
IU6 HC11 1HC1 H 0 0 N N N 9.263  34.739 15.310 -4.527 -2.412 -1.450 HC11 IU6 31 
IU6 HC12 2HC1 H 0 0 N N N 7.697  35.284 16.092 -2.930 -3.097 -1.070 HC12 IU6 32 
IU6 H111 1H11 H 0 0 N N N 11.451 34.932 15.270 -0.546 -1.936 -1.545 H111 IU6 33 
IU6 H112 2H11 H 0 0 N N N 11.526 36.600 14.498 -1.214 -2.927 -0.232 H112 IU6 34 
IU6 H121 1H12 H 0 0 N N N 13.775 35.506 14.512 1.257  -2.597 -0.002 H121 IU6 35 
IU6 H122 2H12 H 0 0 N N N 13.672 35.294 16.305 0.364  -1.894 1.374  H122 IU6 36 
IU6 H141 1H14 H 0 0 N N N 13.308 37.394 17.801 -0.120 0.429  1.540  H141 IU6 37 
IU6 H151 1H15 H 0 0 N N N 13.802 39.978 17.963 1.033  2.254  -0.632 H151 IU6 38 
IU6 H152 2H15 H 0 0 N N N 13.879 40.109 16.266 0.578  2.684  1.049  H152 IU6 39 
IU6 H161 1H16 H 0 0 N N N 15.797 38.598 18.088 3.162  1.948  0.325  H161 IU6 40 
IU6 H162 2H16 H 0 0 N N N 16.166 39.569 16.627 2.491  1.668  1.957  H162 IU6 41 
IU6 H171 1H17 H 0 0 N N N 15.794 36.590 16.736 2.523  -0.608 1.611  H171 IU6 42 
IU6 H181 1H18 H 0 0 N N N 12.773 37.912 13.818 2.042  -0.978 -1.903 H181 IU6 43 
IU6 H182 2H18 H 0 0 N N N 14.547 38.065 13.573 0.320  -0.542 -2.019 H182 IU6 44 
IU6 H183 3H18 H 0 0 N N N 13.660 39.307 14.520 1.545  0.727  -1.777 H183 IU6 45 
IU6 H191 1H19 H 0 0 N N N 7.999  36.955 14.888 -1.890 -1.605 -2.787 H191 IU6 46 
IU6 H192 2H19 H 0 0 N N N 9.710  37.241 14.421 -3.491 -0.922 -3.159 H192 IU6 47 
IU6 H193 3H19 H 0 0 N N N 8.854  38.424 15.468 -2.147 0.154  -2.708 H193 IU6 48 
IU6 HOA1 1HOA H 0 0 N N N 11.678 37.153 19.178 -3.080 2.192  1.608  HOA1 IU6 49 
IU6 HOB1 1HOB H 0 0 N N N 8.672  32.968 19.398 -5.820 -2.319 2.483  HOB1 IU6 50 
IU6 HC21 1HC2 H 0 0 N N N 10.114 33.998 17.497 -4.507 -3.409 0.818  HC21 IU6 51 
IU6 HC22 2HC2 H 0 0 N N N 8.552  33.194 17.137 -3.160 -2.339 1.278  HC22 IU6 52 
IU6 H201 1H20 H 0 0 N N N 16.449 38.365 14.379 3.542  0.095  -1.187 H201 IU6 53 
IU6 H211 1H21 H 0 0 N N N 15.689 35.562 14.469 4.511  -2.186 -1.125 H211 IU6 54 
IU6 H212 2H21 H 0 0 N N N 17.485 35.515 14.440 3.758  -2.463 0.464  H212 IU6 55 
IU6 H213 3H21 H 0 0 N N N 16.587 36.342 13.123 2.738  -2.241 -0.978 H213 IU6 56 
IU6 H221 1H22 H 0 0 N N N 18.225 36.794 16.278 4.879  1.053  0.712  H221 IU6 57 
IU6 H222 2H22 H 0 0 N N N 18.067 38.618 16.194 5.074  -0.593 1.360  H222 IU6 58 
IU6 H231 1H23 H 0 0 N N N 18.980 38.591 13.952 6.170  -1.294 -0.750 H231 IU6 59 
IU6 H232 2H23 H 0 0 N N N 19.158 36.740 14.036 5.975  0.352  -1.398 H232 IU6 60 
IU6 HC31 1HC3 H 0 0 N N N 7.336  34.899 18.574 -5.930 -1.428 0.374  HC31 IU6 61 
IU6 HC41 1HC4 H 0 0 N N N 10.153 36.087 19.241 -5.107 0.823  1.013  HC41 IU6 62 
IU6 HC42 2HC4 H 0 0 N N N 8.597  36.603 19.991 -3.510 0.132  1.388  HC42 IU6 63 
IU6 HOA4 4HOA H 0 0 N N N 22.113 37.162 15.689 9.385  0.336  -0.021 HOA4 IU6 64 
IU6 HC51 1HC5 H 0 0 N N N 7.743  37.411 17.820 -4.858 0.121  -1.331 HC51 IU6 65 
IU6 HC61 1HC6 H 0 0 N N N 9.136  39.274 17.158 -3.037 1.716  -1.902 HC61 IU6 66 
IU6 H261 1H26 H 0 0 N N N 9.708  40.119 19.523 -4.534 2.588  0.610  H261 IU6 67 
IU6 H262 2H26 H 0 0 N N N 9.008  38.476 20.059 -5.237 2.556  -1.026 H262 IU6 68 
IU6 H251 1H25 H 0 0 N N N 6.893  39.267 18.855 -2.784 4.160  -0.172 H251 IU6 69 
IU6 H252 2H25 H 0 0 N N N 7.639  40.901 18.837 -3.487 4.129  -1.808 H252 IU6 70 
IU6 H253 3H25 H 0 0 N N N 7.303  40.085 20.401 -4.412 4.824  -0.455 H253 IU6 71 
IU6 HC71 1HC7 H 0 0 N N N 11.348 39.790 18.184 -1.614 2.642  -0.095 HC71 IU6 72 
IU6 HC81 1HC8 H 0 0 N N N 11.372 38.745 15.998 -0.805 0.701  -1.422 HC81 IU6 73 
IU6 HC91 1HC9 H 0 0 N N N 11.342 35.905 17.452 -2.051 -0.845 0.861  HC91 IU6 74 
# 
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 
IU6 C1  C10  SING N N 1  
IU6 C1  C2   SING N N 2  
IU6 C1  HC11 SING N N 3  
IU6 C1  HC12 SING N N 4  
IU6 C10 C19  SING N N 5  
IU6 C10 C5   SING N N 6  
IU6 C10 C9   SING N N 7  
IU6 C11 C12  SING N N 8  
IU6 C11 C9   SING N N 9  
IU6 C11 H111 SING N N 10 
IU6 C11 H112 SING N N 11 
IU6 C12 C13  SING N N 12 
IU6 C12 H121 SING N N 13 
IU6 C12 H122 SING N N 14 
IU6 C13 C14  SING N N 15 
IU6 C13 C17  SING N N 16 
IU6 C13 C18  SING N N 17 
IU6 C14 C15  SING N N 18 
IU6 C14 C8   SING N N 19 
IU6 C14 H141 SING N N 20 
IU6 C15 C16  SING N N 21 
IU6 C15 H151 SING N N 22 
IU6 C15 H152 SING N N 23 
IU6 C16 C17  SING N N 24 
IU6 C16 H161 SING N N 25 
IU6 C16 H162 SING N N 26 
IU6 C17 C20  SING N N 27 
IU6 C17 H171 SING N N 28 
IU6 C18 H181 SING N N 29 
IU6 C18 H182 SING N N 30 
IU6 C18 H183 SING N N 31 
IU6 C19 H191 SING N N 32 
IU6 C19 H192 SING N N 33 
IU6 C19 H193 SING N N 34 
IU6 O1A C7   SING N N 35 
IU6 O1A HOA1 SING N N 36 
IU6 O1B C3   SING N N 37 
IU6 O1B HOB1 SING N N 38 
IU6 C2  C3   SING N N 39 
IU6 C2  HC21 SING N N 40 
IU6 C2  HC22 SING N N 41 
IU6 C20 C21  SING N N 42 
IU6 C20 C22  SING N N 43 
IU6 C20 H201 SING N N 44 
IU6 C21 H211 SING N N 45 
IU6 C21 H212 SING N N 46 
IU6 C21 H213 SING N N 47 
IU6 C22 C23  SING N N 48 
IU6 C22 H221 SING N N 49 
IU6 C22 H222 SING N N 50 
IU6 C23 C24  SING N N 51 
IU6 C23 H231 SING N N 52 
IU6 C23 H232 SING N N 53 
IU6 C24 O4   DOUB N N 54 
IU6 C24 O4A  SING N N 55 
IU6 C3  C4   SING N N 56 
IU6 C3  HC31 SING N N 57 
IU6 C4  C5   SING N N 58 
IU6 C4  HC41 SING N N 59 
IU6 C4  HC42 SING N N 60 
IU6 O4A HOA4 SING N N 61 
IU6 C5  C6   SING N N 62 
IU6 C5  HC51 SING N N 63 
IU6 C6  C26  SING N N 64 
IU6 C6  C7   SING N N 65 
IU6 C6  HC61 SING N N 66 
IU6 C26 C25  SING N N 67 
IU6 C26 H261 SING N N 68 
IU6 C26 H262 SING N N 69 
IU6 C25 H251 SING N N 70 
IU6 C25 H252 SING N N 71 
IU6 C25 H253 SING N N 72 
IU6 C7  C8   SING N N 73 
IU6 C7  HC71 SING N N 74 
IU6 C8  C9   SING N N 75 
IU6 C8  HC81 SING N N 76 
IU6 C9  HC91 SING N N 77 
# 
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 
IU6 SMILES           ACDLabs              10.04 O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC(O)CC2)C)CC3)CC4)C)C 
IU6 InChI            InChI                1.02b 
InChI=1/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1/f/h28H 
IU6 InChIKey         InChI                1.02b ZXERDUOLZKYMJM-RBAZIAIUDM 
IU6 SMILES_CANONICAL CACTVS               3.341 CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14 
IU6 SMILES           CACTVS               3.341 CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(O)=O)[C]3(C)CC[CH]2[C]4(C)CC[CH](O)C[CH]14 
IU6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O 
IU6 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O 
# 
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 
IU6 "SYSTEMATIC NAME" ACDLabs              10.04 "(3beta,5beta,6beta,7beta,9beta)-6-ethyl-3,7-dihydroxycholan-24-oic acid"                                                                                                            
IU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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" 
# 
