data_7ZU # _chem_comp.id 7ZU _chem_comp.name ;(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H44 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,25-dihydroxyvitamin D2" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-28 _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 428.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5X7E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 7ZU O3 O1 O 0 1 N N N 2.497 -2.915 15.511 -7.006 0.537 1.531 O3 7ZU 1 7ZU C25 C1 C 0 1 N N N 1.882 -2.411 14.304 -6.795 1.559 0.554 C25 7ZU 2 7ZU C27 C2 C 0 1 N N N 2.700 -2.945 13.127 -8.141 1.991 -0.031 C27 7ZU 3 7ZU C26 C3 C 0 1 N N N 0.427 -2.924 14.263 -6.116 2.761 1.213 C26 7ZU 4 7ZU C24 C4 C 0 1 N N S 1.935 -0.861 14.273 -5.903 1.019 -0.564 C24 7ZU 5 7ZU C23 C5 C 0 1 N N N 1.505 -0.253 15.608 -4.577 0.593 0.012 C23 7ZU 6 7ZU C22 C6 C 0 1 N N N 1.619 1.057 15.831 -4.182 -0.651 -0.102 C22 7ZU 7 7ZU C20 C7 C 0 1 N N R 1.199 1.734 17.114 -2.856 -1.077 0.474 C20 7ZU 8 7ZU C21 C8 C 0 1 N N N 2.508 1.957 17.894 -3.082 -2.171 1.519 C21 7ZU 9 7ZU C17 C9 C 0 1 N N R 0.339 3.033 16.969 -1.964 -1.617 -0.645 C17 7ZU 10 7ZU C16 C10 C 0 1 N N N 1.086 4.283 16.422 -1.663 -0.502 -1.681 C16 7ZU 11 7ZU C13 C11 C 0 1 N N R -0.989 3.081 16.182 -0.606 -2.020 -0.090 C13 7ZU 12 7ZU C18 C12 C 0 1 N N N -0.859 2.610 14.726 -0.248 -1.078 1.062 C18 7ZU 13 7ZU C14 C13 C 0 1 N N S -1.316 4.582 16.231 0.357 -1.758 -1.283 C14 7ZU 14 7ZU C15 C14 C 0 1 N N N 0.018 5.251 15.875 -0.115 -0.377 -1.751 C15 7ZU 15 7ZU C12 C15 C 0 1 N N N -2.171 2.367 16.846 -0.406 -3.450 0.354 C12 7ZU 16 7ZU C11 C16 C 0 1 N N N -3.524 2.665 16.169 0.999 -3.553 0.969 C11 7ZU 17 7ZU C9 C17 C 0 1 N N N -3.788 4.114 15.711 2.085 -3.157 -0.030 C9 7ZU 18 7ZU C8 C18 C 0 1 N N N -2.531 4.900 15.372 1.740 -1.850 -0.709 C8 7ZU 19 7ZU C7 C19 C 0 1 N N N -2.521 5.838 14.364 2.602 -0.836 -0.788 C7 7ZU 20 7ZU C6 C20 C 0 1 N N N -3.553 6.173 13.550 3.939 -0.965 -0.204 C6 7ZU 21 7ZU C5 C21 C 0 1 N N N -3.533 7.118 12.544 4.812 0.060 -0.283 C5 7ZU 22 7ZU C10 C22 C 0 1 N N N -2.439 7.869 12.202 4.456 1.330 -0.951 C10 7ZU 23 7ZU C4 C23 C 0 1 N N N -4.798 7.363 11.716 6.202 -0.031 0.314 C4 7ZU 24 7ZU C3 C24 C 0 1 N N R -4.422 7.309 10.219 6.472 1.252 1.106 C3 7ZU 25 7ZU O2 O2 O 0 1 N N N -5.502 7.605 9.338 7.799 1.213 1.635 O2 7ZU 26 7ZU C2 C25 C 0 1 N N N -3.315 8.308 9.888 6.328 2.467 0.189 C2 7ZU 27 7ZU C28 C26 C 0 1 N N N 1.130 -0.295 13.079 -5.677 2.113 -1.610 C28 7ZU 28 7ZU C1 C27 C 0 1 N N S -2.063 8.044 10.741 4.871 2.609 -0.251 C1 7ZU 29 7ZU O1 O3 O 0 1 N N N -1.358 6.901 10.233 4.042 2.829 0.891 O1 7ZU 30 7ZU C19 C28 C 0 1 N N N -1.694 8.505 13.121 3.803 1.349 -2.112 C19 7ZU 31 7ZU H1 H1 H 0 1 N N N 2.014 -2.603 16.267 -7.434 -0.257 1.183 H1 7ZU 32 7ZU H2 H2 H 0 1 N N N 3.728 -2.559 13.190 -8.777 2.376 0.767 H2 7ZU 33 7ZU H3 H3 H 0 1 N N N 2.718 -4.044 13.162 -7.980 2.771 -0.775 H3 7ZU 34 7ZU H4 H4 H 0 1 N N N 2.242 -2.616 12.183 -8.625 1.135 -0.500 H4 7ZU 35 7ZU H5 H5 H 0 1 N N N -0.129 -2.521 15.122 -5.157 2.453 1.630 H5 7ZU 36 7ZU H6 H6 H 0 1 N N N -0.052 -2.594 13.329 -5.955 3.541 0.469 H6 7ZU 37 7ZU H7 H7 H 0 1 N N N 0.424 -4.023 14.308 -6.752 3.146 2.011 H7 7ZU 38 7ZU H8 H8 H 0 1 N N N 2.986 -0.580 14.112 -6.387 0.162 -1.034 H8 7ZU 39 7ZU H9 H9 H 0 1 N N N 1.104 -0.892 16.380 -3.952 1.313 0.519 H9 7ZU 40 7ZU H10 H10 H 0 1 N N N 2.037 1.671 15.047 -4.807 -1.371 -0.610 H10 7ZU 41 7ZU H11 H11 H 0 1 N N N 0.597 1.014 17.688 -2.372 -0.220 0.943 H11 7ZU 42 7ZU H12 H12 H 0 1 N N N 2.285 2.451 18.851 -3.566 -3.027 1.050 H12 7ZU 43 7ZU H13 H13 H 0 1 N N N 2.990 0.987 18.086 -2.123 -2.479 1.936 H13 7ZU 44 7ZU H14 H14 H 0 1 N N N 3.184 2.592 17.302 -3.718 -1.786 2.316 H14 7ZU 45 7ZU H15 H15 H 0 1 N N N 0.065 3.301 18.000 -2.441 -2.467 -1.132 H15 7ZU 46 7ZU H16 H16 H 0 1 N N N 1.775 3.988 15.617 -2.061 -0.779 -2.656 H16 7ZU 47 7ZU H17 H17 H 0 1 N N N 1.654 4.766 17.231 -2.101 0.441 -1.353 H17 7ZU 48 7ZU H18 H18 H 0 1 N N N -0.625 1.535 14.707 -0.323 -0.045 0.723 H18 7ZU 49 7ZU H19 H19 H 0 1 N N N -1.807 2.788 14.197 -0.937 -1.240 1.891 H19 7ZU 50 7ZU H20 H20 H 0 1 N N N -0.052 3.169 14.230 0.771 -1.280 1.392 H20 7ZU 51 7ZU H21 H21 H 0 1 N N N -1.557 4.841 17.272 0.216 -2.501 -2.067 H21 7ZU 52 7ZU H22 H22 H 0 1 N N N 0.118 5.366 14.786 0.212 -0.183 -2.773 H22 7ZU 53 7ZU H23 H23 H 0 1 N N N 0.101 6.236 16.357 0.241 0.402 -1.077 H23 7ZU 54 7ZU H24 H24 H 0 1 N N N -2.228 2.689 17.896 -1.156 -3.714 1.099 H24 7ZU 55 7ZU H25 H25 H 0 1 N N N -1.991 1.283 16.804 -0.486 -4.118 -0.504 H25 7ZU 56 7ZU H26 H26 H 0 1 N N N -4.316 2.396 16.883 1.057 -2.894 1.836 H26 7ZU 57 7ZU H27 H27 H 0 1 N N N -3.597 2.020 15.281 1.172 -4.580 1.291 H27 7ZU 58 7ZU H28 H28 H 0 1 N N N -4.316 4.640 16.520 3.035 -3.053 0.495 H28 7ZU 59 7ZU H29 H29 H 0 1 N N N -4.427 4.082 14.816 2.177 -3.935 -0.788 H29 7ZU 60 7ZU H31 H31 H 0 1 N N N -1.591 6.364 14.204 2.315 0.080 -1.282 H31 7ZU 61 7ZU H32 H32 H 0 1 N N N -4.484 5.648 13.704 4.227 -1.882 0.290 H32 7ZU 62 7ZU H34 H34 H 0 1 N N N -5.214 8.352 11.959 6.260 -0.893 0.979 H34 7ZU 63 7ZU H35 H35 H 0 1 N N N -5.544 6.586 11.939 6.938 -0.133 -0.484 H35 7ZU 64 7ZU H36 H36 H 0 1 N N N -4.043 6.299 10.004 5.758 1.329 1.925 H36 7ZU 65 7ZU H37 H37 H 0 1 N N N -6.221 7.007 9.505 7.963 0.469 2.231 H37 7ZU 66 7ZU H38 H38 H 0 1 N N N -3.052 8.214 8.824 6.630 3.365 0.728 H38 7ZU 67 7ZU H39 H39 H 0 1 N N N -3.678 9.327 10.088 6.966 2.339 -0.686 H39 7ZU 68 7ZU H40 H40 H 0 1 N N N 1.187 0.803 13.085 -5.193 2.969 -1.140 H40 7ZU 69 7ZU H41 H41 H 0 1 N N N 1.551 -0.679 12.138 -5.041 1.728 -2.407 H41 7ZU 70 7ZU H42 H42 H 0 1 N N N 0.079 -0.608 13.164 -6.636 2.421 -2.027 H42 7ZU 71 7ZU H43 H43 H 0 1 N N N -1.413 8.928 10.663 4.776 3.447 -0.941 H43 7ZU 72 7ZU H44 H44 H 0 1 N N N -0.586 6.743 10.764 3.103 2.927 0.683 H44 7ZU 73 7ZU H45 H45 H 0 1 N N N -1.950 8.433 14.168 3.520 0.422 -2.588 H45 7ZU 74 7ZU H46 H46 H 0 1 N N N -0.838 9.088 12.813 3.556 2.292 -2.578 H46 7ZU 75 # # 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 7ZU O2 C3 SING N N 1 7ZU C2 C3 SING N N 2 7ZU C2 C1 SING N N 3 7ZU C3 C4 SING N N 4 7ZU O1 C1 SING N N 5 7ZU C1 C10 SING N N 6 7ZU C4 C5 SING N N 7 7ZU C10 C5 SING N N 8 7ZU C10 C19 DOUB N N 9 7ZU C5 C6 DOUB N Z 10 7ZU C28 C24 SING N N 11 7ZU C27 C25 SING N N 12 7ZU C6 C7 SING N N 13 7ZU C26 C25 SING N N 14 7ZU C24 C25 SING N N 15 7ZU C24 C23 SING N N 16 7ZU C25 O3 SING N N 17 7ZU C7 C8 DOUB N E 18 7ZU C18 C13 SING N N 19 7ZU C8 C9 SING N N 20 7ZU C8 C14 SING N N 21 7ZU C23 C22 DOUB N E 22 7ZU C9 C11 SING N N 23 7ZU C22 C20 SING N N 24 7ZU C15 C14 SING N N 25 7ZU C15 C16 SING N N 26 7ZU C11 C12 SING N N 27 7ZU C13 C14 SING N N 28 7ZU C13 C12 SING N N 29 7ZU C13 C17 SING N N 30 7ZU C16 C17 SING N N 31 7ZU C17 C20 SING N N 32 7ZU C20 C21 SING N N 33 7ZU O3 H1 SING N N 34 7ZU C27 H2 SING N N 35 7ZU C27 H3 SING N N 36 7ZU C27 H4 SING N N 37 7ZU C26 H5 SING N N 38 7ZU C26 H6 SING N N 39 7ZU C26 H7 SING N N 40 7ZU C24 H8 SING N N 41 7ZU C23 H9 SING N N 42 7ZU C22 H10 SING N N 43 7ZU C20 H11 SING N N 44 7ZU C21 H12 SING N N 45 7ZU C21 H13 SING N N 46 7ZU C21 H14 SING N N 47 7ZU C17 H15 SING N N 48 7ZU C16 H16 SING N N 49 7ZU C16 H17 SING N N 50 7ZU C18 H18 SING N N 51 7ZU C18 H19 SING N N 52 7ZU C18 H20 SING N N 53 7ZU C14 H21 SING N N 54 7ZU C15 H22 SING N N 55 7ZU C15 H23 SING N N 56 7ZU C12 H24 SING N N 57 7ZU C12 H25 SING N N 58 7ZU C11 H26 SING N N 59 7ZU C11 H27 SING N N 60 7ZU C9 H28 SING N N 61 7ZU C9 H29 SING N N 62 7ZU C7 H31 SING N N 63 7ZU C6 H32 SING N N 64 7ZU C4 H34 SING N N 65 7ZU C4 H35 SING N N 66 7ZU C3 H36 SING N N 67 7ZU O2 H37 SING N N 68 7ZU C2 H38 SING N N 69 7ZU C2 H39 SING N N 70 7ZU C28 H40 SING N N 71 7ZU C28 H41 SING N N 72 7ZU C28 H42 SING N N 73 7ZU C1 H43 SING N N 74 7ZU O1 H44 SING N N 75 7ZU C19 H45 SING N N 76 7ZU C19 H46 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 7ZU InChI InChI 1.03 "InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1" 7ZU InChIKey InChI 1.03 ZGLHBRQAEXKACO-XJRQOBMKSA-N 7ZU SMILES_CANONICAL CACTVS 3.385 "C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C" 7ZU SMILES CACTVS 3.385 "C[CH](C=C[CH](C)C(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C" 7ZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C" 7ZU SMILES "OpenEye OEToolkits" 2.0.6 "CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C" # _pdbx_chem_comp_identifier.comp_id 7ZU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},2~{R},5~{S})-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-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 7ZU "Create component" 2017-02-28 PDBJ 7ZU "Initial release" 2017-05-10 RCSB 7ZU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7ZU _pdbx_chem_comp_synonyms.name "1,25-dihydroxyvitamin D2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##