data_MVD # _chem_comp.id MVD _chem_comp.name "2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H46 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METHYL-,(1A,2A,3B,5Z,7E)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 430.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2HB8 _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 MVD O3 O3 O 0 1 N N N 16.919 17.655 34.657 ? ? ? O3 MVD 1 MVD O25 O25 O 0 1 N N N 4.466 26.498 34.756 ? ? ? O25 MVD 2 MVD C1 C1 C 0 1 N N S 14.088 17.549 35.665 ? ? ? C1 MVD 3 MVD C2 C2 C 0 1 N N S 14.813 16.391 34.841 ? ? ? C2 MVD 4 MVD C3 C3 C 0 1 N N R 15.905 17.033 33.844 ? ? ? C3 MVD 5 MVD C4 C4 C 0 1 N N N 15.286 18.148 32.892 ? ? ? C4 MVD 6 MVD C5 C5 C 0 1 N N N 14.539 19.271 33.654 ? ? ? C5 MVD 7 MVD C6 C6 C 0 1 N N N 14.745 20.655 33.458 ? ? ? C6 MVD 8 MVD C7 C7 C 0 1 N N N 14.118 21.844 34.094 ? ? ? C7 MVD 9 MVD C8 C8 C 0 1 N N N 13.859 23.011 33.581 ? ? ? C8 MVD 10 MVD C9 C9 C 0 1 N N N 14.186 23.442 32.053 ? ? ? C9 MVD 11 MVD C10 C10 C 0 1 N N N 13.491 18.673 34.707 ? ? ? C10 MVD 12 MVD C11 C11 C 0 1 N N N 12.856 23.952 31.242 ? ? ? C11 MVD 13 MVD C12 C12 C 0 1 N N N 11.974 24.960 32.156 ? ? ? C12 MVD 14 MVD C13 C13 C 0 1 N N R 11.702 24.514 33.755 ? ? ? C13 MVD 15 MVD C14 C14 C 0 1 N N S 13.179 24.136 34.390 ? ? ? C14 MVD 16 MVD C15 C15 C 0 1 N N N 12.749 23.878 36.003 ? ? ? C15 MVD 17 MVD C16 C16 C 0 1 N N N 11.511 24.855 36.178 ? ? ? C16 MVD 18 MVD C17 C17 C 0 1 N N R 11.358 25.585 34.801 ? ? ? C17 MVD 19 MVD C18 C18 C 0 1 N N N 10.662 23.160 33.545 ? ? ? C18 MVD 20 MVD C19 C19 C 0 1 N N N 12.148 19.077 34.779 ? ? ? C19 MVD 21 MVD C20 C20 C 0 1 N N R 9.867 26.218 34.490 ? ? ? C20 MVD 22 MVD C21 C21 C 0 1 N N N 9.880 27.627 35.267 ? ? ? C21 MVD 23 MVD C22 C22 C 0 1 N N N 8.574 25.553 35.111 ? ? ? C22 MVD 24 MVD C23 C23 C 0 1 N N N 7.341 25.780 34.231 ? ? ? C23 MVD 25 MVD C24 C24 C 0 1 N N N 6.216 24.888 34.348 ? ? ? C24 MVD 26 MVD C25 C25 C 0 1 N N N 4.807 25.335 34.038 ? ? ? C25 MVD 27 MVD C26 C26 C 0 1 N N N 4.678 25.571 32.550 ? ? ? C26 MVD 28 MVD C27 C27 C 0 1 N N N 3.783 24.217 34.449 ? ? ? C27 MVD 29 MVD O1 O1 O 0 1 N N N 13.045 16.952 36.503 ? ? ? O1 MVD 30 MVD C28 C28 C 0 1 N N N 13.789 15.528 33.986 ? ? ? C28 MVD 31 MVD HO3 HO3 H 0 1 N N N 17.702 17.792 34.137 ? ? ? HO3 MVD 32 MVD H25 H25 H 0 1 N N N 4.389 26.289 35.680 ? ? ? H25 MVD 33 MVD H1 H1 H 0 1 N N N 14.829 18.050 36.305 ? ? ? H1 MVD 34 MVD H2 H2 H 0 1 N N N 15.295 15.727 35.573 ? ? ? H2 MVD 35 MVD H3 H3 H 0 1 N N N 16.302 16.230 33.205 ? ? ? H3 MVD 36 MVD H41 1H4 H 0 1 N N N 14.549 17.649 32.245 ? ? ? H41 MVD 37 MVD H42 2H4 H 0 1 N N N 16.109 18.608 32.325 ? ? ? H42 MVD 38 MVD H6 H6 H 0 1 N N N 15.491 20.892 32.714 ? ? ? H6 MVD 39 MVD H7 H7 H 0 1 N N N 13.838 21.721 35.130 ? ? ? H7 MVD 40 MVD H91 1H9 H 0 1 N N N 14.576 22.555 31.532 ? ? ? H91 MVD 41 MVD H92 2H9 H 0 1 N N N 14.917 24.263 32.073 ? ? ? H92 MVD 42 MVD H111 1H11 H 0 0 N N N 12.241 23.076 30.988 ? ? ? H111 MVD 43 MVD H112 2H11 H 0 0 N N N 13.173 24.479 30.330 ? ? ? H112 MVD 44 MVD H121 1H12 H 0 0 N N N 10.978 24.974 31.689 ? ? ? H121 MVD 45 MVD H122 2H12 H 0 0 N N N 12.507 25.922 32.178 ? ? ? H122 MVD 46 MVD H14 H14 H 0 1 N N N 13.987 24.881 34.337 ? ? ? H14 MVD 47 MVD H151 1H15 H 0 0 N N N 13.567 24.073 36.712 ? ? ? H151 MVD 48 MVD H152 2H15 H 0 0 N N N 12.477 22.830 36.194 ? ? ? H152 MVD 49 MVD H161 1H16 H 0 0 N N N 11.668 25.568 37.001 ? ? ? H161 MVD 50 MVD H162 2H16 H 0 0 N N N 10.599 24.291 36.425 ? ? ? H162 MVD 51 MVD H17 H17 H 0 1 N N N 12.016 26.466 34.790 ? ? ? H17 MVD 52 MVD H181 1H18 H 0 0 N N N 9.725 23.329 34.096 ? ? ? H181 MVD 53 MVD H182 2H18 H 0 0 N N N 11.156 22.255 33.929 ? ? ? H182 MVD 54 MVD H183 3H18 H 0 0 N N N 10.440 23.030 32.476 ? ? ? H183 MVD 55 MVD H191 1H19 H 0 0 N N N 11.643 19.818 34.177 ? ? ? H191 MVD 56 MVD H192 2H19 H 0 0 N N N 11.737 18.475 35.576 ? ? ? H192 MVD 57 MVD H20 H20 H 0 1 N N N 9.770 26.145 33.397 ? ? ? H20 MVD 58 MVD H211 1H21 H 0 0 N N N 8.985 28.205 34.993 ? ? ? H211 MVD 59 MVD H212 2H21 H 0 0 N N N 10.781 28.192 34.986 ? ? ? H212 MVD 60 MVD H213 3H21 H 0 0 N N N 9.883 27.448 36.352 ? ? ? H213 MVD 61 MVD H221 1H22 H 0 0 N N N 8.387 26.015 36.091 ? ? ? H221 MVD 62 MVD H222 2H22 H 0 0 N N N 8.745 24.471 35.207 ? ? ? H222 MVD 63 MVD H231 1H23 H 0 0 N N N 7.709 25.611 33.208 ? ? ? H231 MVD 64 MVD H232 2H23 H 0 0 N N N 6.966 26.784 34.478 ? ? ? H232 MVD 65 MVD H241 1H24 H 0 0 N N N 6.174 24.695 35.430 ? ? ? H241 MVD 66 MVD H242 2H24 H 0 0 N N N 6.422 24.061 33.652 ? ? ? H242 MVD 67 MVD H261 1H26 H 0 0 N N N 3.752 25.104 32.184 ? ? ? H261 MVD 68 MVD H262 2H26 H 0 0 N N N 5.542 25.128 32.032 ? ? ? H262 MVD 69 MVD H263 3H26 H 0 0 N N N 4.647 26.652 32.351 ? ? ? H263 MVD 70 MVD H271 1H27 H 0 0 N N N 2.863 24.685 34.829 ? ? ? H271 MVD 71 MVD H272 2H27 H 0 0 N N N 4.225 23.586 35.234 ? ? ? H272 MVD 72 MVD H273 3H27 H 0 0 N N N 3.544 23.598 33.572 ? ? ? H273 MVD 73 MVD HO1 HO1 H 0 1 N N N 13.380 16.823 37.382 ? ? ? HO1 MVD 74 MVD H281 1H28 H 0 0 N N N 14.260 14.575 33.704 ? ? ? H281 MVD 75 MVD H282 2H28 H 0 0 N N N 13.511 16.083 33.078 ? ? ? H282 MVD 76 MVD H283 3H28 H 0 0 N N N 12.888 15.329 34.584 ? ? ? H283 MVD 77 # # 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 MVD O3 C3 SING N N 1 MVD O3 HO3 SING N N 2 MVD O25 C25 SING N N 3 MVD O25 H25 SING N N 4 MVD C1 C2 SING N N 5 MVD C1 C10 SING N N 6 MVD C1 O1 SING N N 7 MVD C1 H1 SING N N 8 MVD C2 C3 SING N N 9 MVD C2 C28 SING N N 10 MVD C2 H2 SING N N 11 MVD C3 C4 SING N N 12 MVD C3 H3 SING N N 13 MVD C4 C5 SING N N 14 MVD C4 H41 SING N N 15 MVD C4 H42 SING N N 16 MVD C5 C6 DOUB N Z 17 MVD C5 C10 SING N N 18 MVD C6 C7 SING N N 19 MVD C6 H6 SING N N 20 MVD C7 C8 DOUB N E 21 MVD C7 H7 SING N N 22 MVD C8 C9 SING N N 23 MVD C8 C14 SING N N 24 MVD C9 C11 SING N N 25 MVD C9 H91 SING N N 26 MVD C9 H92 SING N N 27 MVD C10 C19 DOUB N N 28 MVD C11 C12 SING N N 29 MVD C11 H111 SING N N 30 MVD C11 H112 SING N N 31 MVD C12 C13 SING N N 32 MVD C12 H121 SING N N 33 MVD C12 H122 SING N N 34 MVD C13 C14 SING N N 35 MVD C13 C17 SING N N 36 MVD C13 C18 SING N N 37 MVD C14 C15 SING N N 38 MVD C14 H14 SING N N 39 MVD C15 C16 SING N N 40 MVD C15 H151 SING N N 41 MVD C15 H152 SING N N 42 MVD C16 C17 SING N N 43 MVD C16 H161 SING N N 44 MVD C16 H162 SING N N 45 MVD C17 C20 SING N N 46 MVD C17 H17 SING N N 47 MVD C18 H181 SING N N 48 MVD C18 H182 SING N N 49 MVD C18 H183 SING N N 50 MVD C19 H191 SING N N 51 MVD C19 H192 SING N N 52 MVD C20 C21 SING N N 53 MVD C20 C22 SING N N 54 MVD C20 H20 SING N N 55 MVD C21 H211 SING N N 56 MVD C21 H212 SING N N 57 MVD C21 H213 SING N N 58 MVD C22 C23 SING N N 59 MVD C22 H221 SING N N 60 MVD C22 H222 SING N N 61 MVD C23 C24 SING N N 62 MVD C23 H231 SING N N 63 MVD C23 H232 SING N N 64 MVD C24 C25 SING N N 65 MVD C24 H241 SING N N 66 MVD C24 H242 SING N N 67 MVD C25 C26 SING N N 68 MVD C25 C27 SING N N 69 MVD C26 H261 SING N N 70 MVD C26 H262 SING N N 71 MVD C26 H263 SING N N 72 MVD C27 H271 SING N N 73 MVD C27 H272 SING N N 74 MVD C27 H273 SING N N 75 MVD O1 HO1 SING N N 76 MVD C28 H281 SING N N 77 MVD C28 H282 SING N N 78 MVD C28 H283 SING N N 79 # # 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 MVD SMILES ACDLabs 10.04 "OC3C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C)=C" MVD SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](C)[C@H](O)C3=C" MVD SMILES CACTVS 3.341 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](C)[CH](O)C3=C" MVD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O" MVD SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O" MVD InChI InChI 1.03 "InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,20,23-26,29-31H,2,7-10,13-17H2,1,3-6H3/b21-11+,22-12-/t18-,20+,23-,24+,25-,26-,28-/m1/s1" MVD InChIKey InChI 1.03 PSWKLSOBPNHZSY-GEMNOXHFSA-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 MVD "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S,3R,5Z,7E,14beta,17alpha)-2-methyl-9,10-secocholesta-5,7,10-triene-1,3,25-triol" MVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidene-cyclohexane-1,3-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVD "Create component" 2006-06-20 RCSB MVD "Modify descriptor" 2011-06-04 RCSB MVD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MVD _pdbx_chem_comp_synonyms.name "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METHYL-,(1A,2A,3B,5Z,7E)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##