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 2011-06-04 _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 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" CHC InChI InChI 1.03 "InChI=1S/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" CHC InChIKey InChI 1.03 ZXERDUOLZKYMJM-ZWECCWDJSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CHC "Create component" 2003-04-18 RCSB CHC "Modify descriptor" 2011-06-04 RCSB #