data_DHO # _chem_comp.id DHO _chem_comp.name "DEOXYCHOLIC 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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-08 _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 DXC _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 392.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHO _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 1FM4 _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 DHO C1 C1 C 0 1 N N N 16.015 0.078 12.136 1.405 1.125 -4.184 C1 DHO 1 DHO C2 C2 C 0 1 N N N 15.524 -1.132 11.350 1.778 -0.307 -4.570 C2 DHO 2 DHO C3 C3 C 0 1 N N R 15.539 -0.735 9.802 0.691 -0.892 -5.473 C3 DHO 3 DHO O3 O3 O 0 1 N N N 15.074 -1.832 9.029 1.040 -2.230 -5.833 O3 DHO 4 DHO C4 C4 C 0 1 N N N 14.637 0.476 9.578 -0.644 -0.895 -4.727 C4 DHO 5 DHO C5 C5 C 0 1 N N R 15.148 1.717 10.438 -1.017 0.537 -4.342 C5 DHO 6 DHO C6 C6 C 0 1 N N N 14.288 2.994 10.212 -2.353 0.532 -3.597 C6 DHO 7 DHO C7 C7 C 0 1 N N N 12.828 2.762 10.721 -2.230 -0.316 -2.330 C7 DHO 8 DHO C8 C8 C 0 1 N N R 12.780 2.417 12.264 -1.146 0.271 -1.426 C8 DHO 9 DHO C9 C9 C 0 1 N N S 13.646 1.097 12.481 0.201 0.282 -2.164 C9 DHO 10 DHO C10 C10 C 0 1 N N S 15.176 1.329 11.982 0.070 1.120 -3.437 C10 DHO 11 DHO C11 C11 C 0 1 N N N 13.595 0.713 14.004 1.323 0.833 -1.290 C11 DHO 12 DHO C12 C12 C 0 1 N N S 12.121 0.473 14.461 1.419 0.072 0.043 C12 DHO 13 DHO O12 O12 O 0 1 N N N 11.582 -0.577 13.708 1.729 -1.300 -0.201 O12 DHO 14 DHO C13 C13 C 0 1 N N R 11.245 1.776 14.278 0.070 0.118 0.729 C13 DHO 15 DHO C14 C14 C 0 1 N N S 11.361 2.159 12.752 -0.973 -0.582 -0.184 C14 DHO 16 DHO C15 C15 C 0 1 N N N 10.338 3.331 12.592 -2.190 -0.667 0.742 C15 DHO 17 DHO C16 C16 C 0 1 N N N 9.211 2.946 13.574 -1.563 -1.073 2.104 C16 DHO 18 DHO C17 C17 C 0 1 N N R 9.701 1.664 14.329 -0.086 -0.609 2.060 C17 DHO 19 DHO C18 C18 C 0 1 N N N 11.832 2.974 15.166 -0.386 1.571 0.876 C18 DHO 20 DHO C19 C19 C 0 1 N N N 15.822 2.482 12.823 -0.302 2.552 -3.047 C19 DHO 21 DHO C20 C20 C 0 1 N N R 9.008 1.462 15.735 0.205 0.342 3.222 C20 DHO 22 DHO C21 C21 C 0 1 N N N 9.374 0.262 16.528 1.647 0.841 3.123 C21 DHO 23 DHO C22 C22 C 0 1 N N N 7.413 1.551 15.554 0.011 -0.397 4.548 C22 DHO 24 DHO C23 C23 C 0 1 N N N 6.577 0.293 15.783 0.302 0.554 5.710 C23 DHO 25 DHO O25 O25 O 0 1 N N N 4.431 0.024 14.761 -0.223 -1.335 7.016 O25 DHO 26 DHO C24 C24 C 0 1 N N N 5.129 0.521 15.655 0.111 -0.174 7.015 C24 DHO 27 DHO O26 O26 O 0 1 N N N 4.583 1.253 16.501 0.313 0.467 8.177 O26 DHO 28 DHO H11 1H1 H 0 1 N N N 16.121 -0.182 13.214 2.180 1.542 -3.541 H11 DHO 29 DHO H12A 2H1 H 0 0 N N N 17.078 0.295 11.881 1.315 1.732 -5.085 H12A DHO 30 DHO H21 1H2 H 0 1 N N N 16.106 -2.057 11.567 1.868 -0.914 -3.669 H21 DHO 31 DHO H22 2H2 H 0 1 N N N 14.530 -1.501 11.695 2.730 -0.304 -5.102 H22 DHO 32 DHO H3 H3 H 0 1 N N N 16.578 -0.480 9.490 0.603 -0.285 -6.375 H3 DHO 33 DHO HO3 HO3 H 0 1 N N N 15.082 -1.596 8.108 1.885 -2.183 -6.299 HO3 DHO 34 DHO H41 1H4 H 0 1 N N N 14.544 0.730 8.496 -0.555 -1.503 -3.827 H41 DHO 35 DHO H42 2H4 H 0 1 N N N 13.566 0.240 9.784 -1.418 -1.312 -5.372 H42 DHO 36 DHO H5 H5 H 0 1 N N N 16.180 1.960 10.094 -1.105 1.144 -5.242 H5 DHO 37 DHO H61 1H6 H 0 1 N N N 14.752 3.895 10.676 -3.127 0.113 -4.241 H61 DHO 38 DHO H62 2H6 H 0 1 N N N 14.309 3.326 9.148 -2.621 1.553 -3.325 H62 DHO 39 DHO HC7 HC7 H 0 1 N N N 12.174 3.633 10.482 -1.963 -1.337 -2.601 HC7 DHO 40 DHO H7 H7 H 0 1 N N N 12.309 1.981 10.117 -3.183 -0.319 -1.800 H7 DHO 41 DHO H8 H8 H 0 1 N N N 13.178 3.284 12.840 -1.416 1.287 -1.139 H8 DHO 42 DHO H9 H9 H 0 1 N N N 13.225 0.260 11.875 0.442 -0.744 -2.441 H9 DHO 43 DHO H111 1H11 H 0 0 N N N 14.246 -0.162 14.232 2.269 0.740 -1.823 H111 DHO 44 DHO H112 2H11 H 0 0 N N N 14.107 1.472 14.639 1.131 1.886 -1.086 H112 DHO 45 DHO H12 H12 H 0 1 N N N 12.115 0.211 15.545 2.189 0.520 0.670 H12 DHO 46 DHO HO12 HO12 H 0 0 N N N 10.685 -0.723 13.986 2.578 -1.317 -0.664 HO12 DHO 47 DHO H14 H14 H 0 1 N N N 11.105 1.313 12.071 -0.631 -1.581 -0.455 H14 DHO 48 DHO H151 1H15 H 0 0 N N N 10.766 4.347 12.751 -2.887 -1.431 0.395 H151 DHO 49 DHO H152 2H15 H 0 0 N N N 10.000 3.514 11.545 -2.685 0.300 0.819 H152 DHO 50 DHO H161 1H16 H 0 0 N N N 8.917 3.776 14.257 -1.612 -2.155 2.230 H161 DHO 51 DHO H162 2H16 H 0 0 N N N 8.219 2.816 13.080 -2.087 -0.577 2.920 H162 DHO 52 DHO H17 H17 H 0 1 N N N 9.391 0.702 13.856 0.581 -1.470 2.101 H17 DHO 53 DHO H181 1H18 H 0 0 N N N 11.214 3.893 15.036 -0.359 2.060 -0.097 H181 DHO 54 DHO H182 2H18 H 0 0 N N N 11.929 2.686 16.238 -1.403 1.595 1.267 H182 DHO 55 DHO H183 3H18 H 0 0 N N N 12.908 3.163 14.947 0.279 2.093 1.563 H183 DHO 56 DHO H191 1H19 H 0 0 N N N 15.204 3.403 12.709 -0.391 3.162 -3.947 H191 DHO 57 DHO H192 2H19 H 0 0 N N N 15.968 2.197 13.891 -1.253 2.548 -2.515 H192 DHO 58 DHO H193 3H19 H 0 0 N N N 16.891 2.652 12.558 0.472 2.967 -2.403 H193 DHO 59 DHO H20 H20 H 0 1 N N N 9.415 2.292 16.356 -0.477 1.190 3.176 H20 DHO 60 DHO H211 1H21 H 0 0 N N N 8.885 0.119 17.519 2.330 -0.007 3.169 H211 DHO 61 DHO H212 2H21 H 0 0 N N N 9.211 -0.649 15.906 1.786 1.368 2.179 H212 DHO 62 DHO H213 3H21 H 0 0 N N N 10.480 0.235 16.659 1.855 1.519 3.951 H213 DHO 63 DHO H221 1H22 H 0 0 N N N 7.021 2.367 16.203 -1.016 -0.753 4.618 H221 DHO 64 DHO H222 2H22 H 0 0 N N N 7.186 1.954 14.539 0.693 -1.246 4.593 H222 DHO 65 DHO H231 1H23 H 0 0 N N N 6.908 -0.530 15.107 1.330 0.909 5.639 H231 DHO 66 DHO H232 2H23 H 0 0 N N N 6.818 -0.167 16.769 -0.379 1.403 5.664 H232 DHO 67 DHO H26 H26 H 0 1 N N N 3.648 1.400 16.418 0.191 -0.000 9.015 H26 DHO 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 DHO C1 C2 SING N N 1 DHO C1 C10 SING N N 2 DHO C1 H11 SING N N 3 DHO C1 H12A SING N N 4 DHO C2 C3 SING N N 5 DHO C2 H21 SING N N 6 DHO C2 H22 SING N N 7 DHO C3 O3 SING N N 8 DHO C3 C4 SING N N 9 DHO C3 H3 SING N N 10 DHO O3 HO3 SING N N 11 DHO C4 C5 SING N N 12 DHO C4 H41 SING N N 13 DHO C4 H42 SING N N 14 DHO C5 C6 SING N N 15 DHO C5 C10 SING N N 16 DHO C5 H5 SING N N 17 DHO C6 C7 SING N N 18 DHO C6 H61 SING N N 19 DHO C6 H62 SING N N 20 DHO C7 C8 SING N N 21 DHO C7 HC7 SING N N 22 DHO C7 H7 SING N N 23 DHO C8 C9 SING N N 24 DHO C8 C14 SING N N 25 DHO C8 H8 SING N N 26 DHO C9 C10 SING N N 27 DHO C9 C11 SING N N 28 DHO C9 H9 SING N N 29 DHO C10 C19 SING N N 30 DHO C11 C12 SING N N 31 DHO C11 H111 SING N N 32 DHO C11 H112 SING N N 33 DHO C12 O12 SING N N 34 DHO C12 C13 SING N N 35 DHO C12 H12 SING N N 36 DHO O12 HO12 SING N N 37 DHO C13 C14 SING N N 38 DHO C13 C17 SING N N 39 DHO C13 C18 SING N N 40 DHO C14 C15 SING N N 41 DHO C14 H14 SING N N 42 DHO C15 C16 SING N N 43 DHO C15 H151 SING N N 44 DHO C15 H152 SING N N 45 DHO C16 C17 SING N N 46 DHO C16 H161 SING N N 47 DHO C16 H162 SING N N 48 DHO C17 C20 SING N N 49 DHO C17 H17 SING N N 50 DHO C18 H181 SING N N 51 DHO C18 H182 SING N N 52 DHO C18 H183 SING N N 53 DHO C19 H191 SING N N 54 DHO C19 H192 SING N N 55 DHO C19 H193 SING N N 56 DHO C20 C21 SING N N 57 DHO C20 C22 SING N N 58 DHO C20 H20 SING N N 59 DHO C21 H211 SING N N 60 DHO C21 H212 SING N N 61 DHO C21 H213 SING N N 62 DHO C22 C23 SING N N 63 DHO C22 H221 SING N N 64 DHO C22 H222 SING N N 65 DHO C23 C24 SING N N 66 DHO C23 H231 SING N N 67 DHO C23 H232 SING N N 68 DHO O25 C24 DOUB N N 69 DHO C24 O26 SING N N 70 DHO O26 H26 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 DHO SMILES ACDLabs 10.04 "O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C" DHO 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" DHO InChIKey InChI 1.02b KXGVEGMKQFWNSR-WHIRJYKVDZ DHO 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" DHO 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" DHO 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" DHO 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 DHO "SYSTEMATIC NAME" ACDLabs 10.04 "(3beta,5beta,9beta,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid" DHO "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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DHO "Create component" 2000-09-08 EBI #