data_CHC
# 
_chem_comp.id                                    CHC 
_chem_comp.name                                  "6-ETHYL-CHENODEOXYCHOLIC 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                     2003-04-18 
_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                         IU6 
_chem_comp.formula_weight                        420.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHC 
_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        1OSV 
_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 
CHC C1   C1   C 0 1 N N N 18.043 15.416 56.772 -2.337 0.786  3.628  C1   CHC 1  
CHC C2   C2   C 0 1 N N N 17.890 15.684 55.231 -2.442 -0.686 4.026  C2   CHC 2  
CHC C3   C3   C 0 1 N N R 18.849 16.874 54.782 -1.339 -1.023 5.033  C3   CHC 3  
CHC O3   O3   O 0 1 N N N 18.714 17.118 53.418 -1.437 -2.400 5.403  O3   CHC 4  
CHC C4   C4   C 0 1 N N N 18.551 18.226 55.614 0.027  -0.760 4.398  C4   CHC 5  
CHC C5   C5   C 0 1 N N S 18.701 17.963 57.220 0.179  0.693  3.987  C5   CHC 6  
CHC C6   C6   C 0 1 N N R 18.394 19.238 58.110 1.553  0.887  3.343  C6   CHC 7  
CHC C7   C7   C 0 1 N N R 16.866 19.703 58.007 1.663  0.005  2.098  C7   CHC 8  
CHC O7   O7   O 0 1 N N N 16.517 20.249 56.681 1.502  -1.364 2.469  O7   CHC 9  
CHC C8   C8   C 0 1 N N S 15.872 18.539 58.395 0.572  0.395  1.099  C8   CHC 10 
CHC C9   C9   C 0 1 N N S 16.114 17.222 57.470 -0.803 0.181  1.750  C9   CHC 11 
CHC C10  C10  C 0 1 N N S 17.704 16.703 57.659 -0.970 1.051  2.996  C10  CHC 12 
CHC C11  C11  C 0 1 N N N 15.098 16.139 57.863 -1.963 0.455  0.747  C11  CHC 13 
CHC C12  C12  C 0 1 N N N 13.590 16.579 57.726 -1.793 -0.319 -0.569 C12  CHC 14 
CHC C13  C13  C 0 1 N N R 13.284 17.854 58.608 -0.428 0.031  -1.127 C13  CHC 15 
CHC C14  C14  C 0 1 N N S 14.343 18.954 58.233 0.653  -0.479 -0.137 C14  CHC 16 
CHC C15  C15  C 0 1 N N N 13.821 20.208 59.057 1.938  -0.355 -0.962 C15  CHC 17 
CHC C16  C16  C 0 1 N N N 12.383 20.209 58.617 1.498  -0.854 -2.366 C16  CHC 18 
CHC C17  C17  C 0 1 N N R 11.949 18.710 58.276 -0.034 -0.642 -2.444 C17  CHC 19 
CHC C18  C18  C 0 1 N N N 13.399 17.417 60.191 -0.298 1.549  -1.264 C18  CHC 20 
CHC C19  C19  C 0 1 N N N 17.988 16.179 59.053 -0.866 2.526  2.605  C19  CHC 21 
CHC C20  C20  C 0 1 N N R 10.602 18.275 59.040 -0.386 0.250  -3.636 C20  CHC 22 
CHC C21  C21  C 0 1 N N N 10.240 16.760 58.632 -1.898 0.476  -3.674 C21  CHC 23 
CHC C22  C22  C 0 1 N N N 9.440  19.182 58.656 0.060  -0.429 -4.931 C22  CHC 24 
CHC C23  C23  C 0 1 N N N 8.086  18.836 59.366 -0.290 0.463  -6.123 C23  CHC 25 
CHC C24  C24  C 0 1 N N N 6.910  19.692 59.025 0.149  -0.206 -7.399 C24  CHC 26 
CHC C25  C25  C 0 1 N N N 20.726 20.444 57.752 4.018  0.692  3.698  C25  CHC 27 
CHC C26  C26  C 0 1 N N N 19.195 20.408 57.601 2.644  0.498  4.342  C26  CHC 28 
CHC OT1  OT1  O 0 1 N N N 6.450  20.423 59.922 -0.057 0.397  -8.580 OT1  CHC 29 
CHC OT2  OT2  O 0 1 N N N 6.433  19.645 57.860 0.689  -1.286 -7.360 OT2  CHC 30 
CHC HC11 1HC1 H 0 0 N N N 17.430 14.539 57.088 -2.455 1.411  4.513  HC11 CHC 31 
CHC HC12 2HC1 H 0 0 N N N 19.058 15.022 57.010 -3.122 1.024  2.909  HC12 CHC 32 
CHC HC21 1HC2 H 0 0 N N N 18.060 14.761 54.628 -3.416 -0.872 4.479  HC21 CHC 33 
CHC HC22 2HC2 H 0 0 N N N 16.829 15.873 54.944 -2.328 -1.311 3.140  HC22 CHC 34 
CHC HC3  HC3  H 0 1 N N N 19.896 16.559 54.998 -1.454 -0.399 5.920  HC3  CHC 35 
CHC HO3  HO3  H 0 1 N N N 19.285 17.827 53.150 -2.311 -2.522 5.797  HO3  CHC 36 
CHC HC41 1HC4 H 0 0 N N N 19.193 19.071 55.272 0.812  -1.001 5.114  HC41 CHC 37 
CHC HC42 2HC4 H 0 0 N N N 17.555 18.657 55.357 0.141  -1.383 3.510  HC42 CHC 38 
CHC HC5  HC5  H 0 1 N N N 19.770 17.710 57.410 0.075  1.331  4.865  HC5  CHC 39 
CHC HC6  HC6  H 0 1 N N N 18.643 18.952 59.158 1.676  1.933  3.059  HC6  CHC 40 
CHC HC7  HC7  H 0 1 N N N 16.754 20.529 58.746 2.642  0.145  1.639  HC7  CHC 41 
CHC HO7  HO7  H 0 1 N N N 15.610 20.525 56.619 2.207  -1.569 3.098  HO7  CHC 42 
CHC HC8  HC8  H 0 1 N N N 16.084 18.318 59.467 0.688  1.442  0.818  HC8  CHC 43 
CHC HC9  HC9  H 0 1 N N N 15.959 17.457 56.391 -0.831 -0.867 2.045  HC9  CHC 44 
CHC H111 1H11 H 0 0 N N N 15.283 15.203 57.285 -1.948 1.524  0.537  H111 CHC 45 
CHC H112 2H11 H 0 0 N N N 15.302 15.770 58.895 -2.923 0.194  1.193  H112 CHC 46 
CHC H121 1H12 H 0 0 N N N 13.305 16.740 56.660 -2.569 -0.024 -1.275 H121 CHC 47 
CHC H122 2H12 H 0 0 N N N 12.895 15.740 57.963 -1.852 -1.391 -0.379 H122 CHC 48 
CHC H14C CH14 H 0 0 N N N 14.396 19.171 57.140 0.468  -1.521 0.123  H14C CHC 49 
CHC H151 1H15 H 0 0 N N N 13.997 20.179 60.157 2.268  0.682  -1.008 H151 CHC 50 
CHC H152 2H15 H 0 0 N N N 14.380 21.160 58.907 2.722  -0.992 -0.554 H152 CHC 51 
CHC H161 1H16 H 0 0 N N N 11.708 20.688 59.364 1.996  -0.274 -3.142 H161 CHC 52 
CHC H162 2H16 H 0 0 N N N 12.197 20.909 57.769 1.736  -1.912 -2.478 H162 CHC 53 
CHC H17C CH17 H 0 0 N N N 11.642 18.544 57.216 -0.544 -1.602 -2.528 H17C CHC 54 
CHC H181 1H18 H 0 0 N N N 13.183 18.316 60.813 -0.974 1.904  -2.042 H181 CHC 55 
CHC H182 2H18 H 0 0 N N N 12.747 16.548 60.447 -0.554 2.022  -0.316 H182 CHC 56 
CHC H183 3H18 H 0 0 N N N 14.379 16.946 60.438 0.727  1.803  -1.530 H183 CHC 57 
CHC H191 1H19 H 0 0 N N N 17.751 17.076 59.671 -0.985 3.147  3.493  H191 CHC 58 
CHC H192 2H19 H 0 0 N N N 17.444 15.247 59.334 0.109  2.716  2.158  H192 CHC 59 
CHC H193 3H19 H 0 0 N N N 19.005 15.747 59.204 -1.648 2.767  1.886  H193 CHC 60 
CHC H20C CH20 H 0 0 N N N 10.770 18.359 60.139 0.122  1.208  -3.534 H20C CHC 61 
CHC H211 1H21 H 0 0 N N N 9.306  16.458 59.161 -2.407 -0.481 -3.776 H211 CHC 62 
CHC H212 2H21 H 0 0 N N N 10.166 16.622 57.528 -2.217 0.961  -2.751 H212 CHC 63 
CHC H213 3H21 H 0 0 N N N 11.083 16.055 58.820 -2.149 1.112  -4.523 H213 CHC 64 
CHC H221 1H22 H 0 0 N N N 9.707  20.250 58.828 1.138  -0.590 -4.904 H221 CHC 65 
CHC H222 2H22 H 0 0 N N N 9.306  19.195 57.549 -0.447 -1.388 -5.033 H222 CHC 66 
CHC H231 1H23 H 0 0 N N N 7.833  17.765 59.186 -1.368 0.624  -6.151 H231 CHC 67 
CHC H232 2H23 H 0 0 N N N 8.234  18.828 60.471 0.217  1.422  -6.022 H232 CHC 68 
CHC H251 1H25 H 0 0 N N N 21.318 21.309 57.375 4.795  0.415  4.410  H251 CHC 69 
CHC H252 2H25 H 0 0 N N N 20.971 20.298 58.829 4.096  0.064  2.811  H252 CHC 70 
CHC H253 3H25 H 0 0 N N N 21.141 19.515 57.296 4.142  1.738  3.414  H253 CHC 71 
CHC H261 1H26 H 0 0 N N N 18.949 20.553 56.523 2.520  -0.547 4.625  H261 CHC 72 
CHC H262 2H26 H 0 0 N N N 18.779 21.337 58.056 2.566  1.127  5.229  H262 CHC 73 
CHC HT1O OHT1 H 0 0 N N N 5.702  20.967 59.705 0.224  -0.031 -9.399 HT1O CHC 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 
CHC C1  C2   SING N N 1  
CHC C1  C10  SING N N 2  
CHC C1  HC11 SING N N 3  
CHC C1  HC12 SING N N 4  
CHC C2  C3   SING N N 5  
CHC C2  HC21 SING N N 6  
CHC C2  HC22 SING N N 7  
CHC C3  O3   SING N N 8  
CHC C3  C4   SING N N 9  
CHC C3  HC3  SING N N 10 
CHC O3  HO3  SING N N 11 
CHC C4  C5   SING N N 12 
CHC C4  HC41 SING N N 13 
CHC C4  HC42 SING N N 14 
CHC C5  C6   SING N N 15 
CHC C5  C10  SING N N 16 
CHC C5  HC5  SING N N 17 
CHC C6  C7   SING N N 18 
CHC C6  C26  SING N N 19 
CHC C6  HC6  SING N N 20 
CHC C7  O7   SING N N 21 
CHC C7  C8   SING N N 22 
CHC C7  HC7  SING N N 23 
CHC O7  HO7  SING N N 24 
CHC C8  C9   SING N N 25 
CHC C8  C14  SING N N 26 
CHC C8  HC8  SING N N 27 
CHC C9  C10  SING N N 28 
CHC C9  C11  SING N N 29 
CHC C9  HC9  SING N N 30 
CHC C10 C19  SING N N 31 
CHC C11 C12  SING N N 32 
CHC C11 H111 SING N N 33 
CHC C11 H112 SING N N 34 
CHC C12 C13  SING N N 35 
CHC C12 H121 SING N N 36 
CHC C12 H122 SING N N 37 
CHC C13 C14  SING N N 38 
CHC C13 C17  SING N N 39 
CHC C13 C18  SING N N 40 
CHC C14 C15  SING N N 41 
CHC C14 H14C SING N N 42 
CHC C15 C16  SING N N 43 
CHC C15 H151 SING N N 44 
CHC C15 H152 SING N N 45 
CHC C16 C17  SING N N 46 
CHC C16 H161 SING N N 47 
CHC C16 H162 SING N N 48 
CHC C17 C20  SING N N 49 
CHC C17 H17C SING N N 50 
CHC C18 H181 SING N N 51 
CHC C18 H182 SING N N 52 
CHC C18 H183 SING N N 53 
CHC C19 H191 SING N N 54 
CHC C19 H192 SING N N 55 
CHC C19 H193 SING N N 56 
CHC C20 C21  SING N N 57 
CHC C20 C22  SING N N 58 
CHC C20 H20C SING N N 59 
CHC C21 H211 SING N N 60 
CHC C21 H212 SING N N 61 
CHC C21 H213 SING N N 62 
CHC C22 C23  SING N N 63 
CHC C22 H221 SING N N 64 
CHC C22 H222 SING N N 65 
CHC C23 C24  SING N N 66 
CHC C23 H231 SING N N 67 
CHC C23 H232 SING N N 68 
CHC C24 OT1  SING N N 69 
CHC C24 OT2  DOUB N N 70 
CHC C25 C26  SING N N 71 
CHC C25 H251 SING N N 72 
CHC C25 H252 SING N N 73 
CHC C25 H253 SING N N 74 
CHC C26 H261 SING N N 75 
CHC C26 H262 SING N N 76 
CHC OT1 HT1O 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 
CHC SMILES           ACDLabs              10.04 O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC(O)CC2)C)CC3)CC4)C)C 
CHC 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 
CHC InChIKey         InChI                1.02b ZXERDUOLZKYMJM-RBAZIAIUDM 
CHC 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 
CHC 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 
CHC 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 
CHC 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 
CHC "SYSTEMATIC NAME" ACDLabs              10.04 "(3beta,5beta,6alpha,7beta)-6-ethyl-3,7-dihydroxycholan-24-oic acid"                                                                                                                 
CHC "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" 
# 
