data_D3V # _chem_comp.id D3V _chem_comp.name " 1a,20S-dihydroxyvitamin D3" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H44 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-21 _chem_comp.pdbx_modified_date 2017-11-24 _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 416.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D3V _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 5MX7 _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 D3V C4 C1 C 0 1 N N S -26.643 16.961 -6.198 -3.159 0.452 -0.098 C4 D3V 1 D3V C5 C2 C 0 1 N N N -25.358 16.872 -5.388 -3.536 1.348 -1.279 C5 D3V 2 D3V C6 C3 C 0 1 N N N -26.444 18.034 -7.278 -4.427 0.020 0.641 C6 D3V 3 D3V C7 C4 C 0 1 N N N -25.286 17.805 -8.244 -5.337 -0.753 -0.316 C7 D3V 4 D3V C8 C5 C 0 1 N N N -25.529 18.355 -9.644 -6.605 -1.185 0.422 C8 D3V 5 D3V C9 C6 C 0 1 N N N -24.799 17.676 -10.779 -7.514 -1.959 -0.535 C9 D3V 6 D3V C10 C7 C 0 1 N N N -23.301 17.605 -10.569 -8.723 -2.497 0.233 C10 D3V 7 D3V C11 C8 C 0 1 N N N -25.129 18.354 -12.094 -7.992 -1.027 -1.650 C11 D3V 8 D3V C12 C9 C 0 1 N N S -29.361 17.044 -5.828 -0.981 1.664 0.144 C12 D3V 9 D3V C13 C10 C 0 1 N N N -29.716 18.112 -6.881 -0.602 0.614 -0.901 C13 D3V 10 D3V C14 C11 C 0 1 N N N -29.813 15.655 -6.311 -0.959 3.029 -0.505 C14 D3V 11 D3V C15 C12 C 0 1 N N N -31.327 15.531 -6.448 0.383 3.170 -1.242 C15 D3V 12 D3V O2 O1 O 0 1 N N N -33.909 23.418 -5.733 4.068 -2.827 -0.569 O2 D3V 13 D3V C24 C13 C 0 1 N N S -34.545 22.243 -5.251 4.946 -2.379 0.464 C24 D3V 14 D3V C23 C14 C 0 1 N N N -35.959 22.157 -5.802 6.350 -2.162 -0.110 C23 D3V 15 D3V C22 C15 C 0 1 N N R -36.654 20.924 -5.261 6.308 -1.074 -1.183 C22 D3V 16 D3V O1 O2 O 0 1 N N N -36.698 20.981 -3.833 7.587 -0.980 -1.815 O1 D3V 17 D3V C21 C16 C 0 1 N N N -35.931 19.668 -5.712 5.957 0.273 -0.544 C21 D3V 18 D3V C25 C17 C 0 1 N N N -33.818 21.027 -5.770 4.449 -1.060 1.021 C25 D3V 19 D3V C26 C18 C 0 1 N N N -32.731 21.131 -6.512 3.880 -0.979 2.224 C26 D3V 20 D3V C20 C19 C 0 1 N N N -34.440 19.732 -5.466 4.625 0.132 0.165 C20 D3V 21 D3V C19 C20 C 0 1 N N N -33.718 18.599 -5.204 3.648 1.051 0.023 C19 D3V 22 D3V C18 C21 C 0 1 N N N -32.309 18.497 -4.923 2.373 0.880 0.725 C18 D3V 23 D3V C17 C22 C 0 1 N N N -31.586 17.373 -4.807 1.408 1.788 0.585 C17 D3V 24 D3V C C23 C 0 1 N N S -30.106 17.353 -4.496 0.083 1.665 1.278 C D3V 25 D3V C16 C24 C 0 1 N N N -32.039 15.992 -5.180 1.570 3.022 -0.291 C16 D3V 26 D3V C3 C25 C 0 1 N N S -27.901 17.130 -5.284 -2.250 1.226 0.859 C3 D3V 27 D3V C2 C26 C 0 1 N N N -27.889 18.424 -4.444 -1.766 0.302 2.008 C2 D3V 28 D3V C1 C27 C 0 1 N N N -29.333 18.550 -3.903 -0.212 0.331 1.966 C1 D3V 29 D3V O O3 O 0 1 N N N -26.771 15.728 -6.929 -2.470 -0.705 -0.578 O D3V 30 D3V H9 H1 H 0 1 N N N -25.470 16.109 -4.604 -2.632 1.655 -1.805 H9 D3V 31 D3V H8 H2 H 0 1 N N N -24.525 16.596 -6.051 -4.184 0.796 -1.961 H8 D3V 32 D3V H10 H3 H 0 1 N N N -25.149 17.847 -4.923 -4.061 2.230 -0.913 H10 D3V 33 D3V H12 H4 H 0 1 N N N -26.273 18.995 -6.770 -4.159 -0.618 1.482 H12 D3V 34 D3V H13 H5 H 0 1 N N N -27.369 18.091 -7.870 -4.953 0.903 1.007 H13 D3V 35 D3V H15 H6 H 0 1 N N N -25.111 16.722 -8.323 -5.605 -0.115 -1.158 H15 D3V 36 D3V H14 H7 H 0 1 N N N -24.390 18.292 -7.832 -4.811 -1.636 -0.682 H14 D3V 37 D3V H16 H8 H 0 1 N N N -25.230 19.414 -9.642 -6.336 -1.823 1.264 H16 D3V 38 D3V H17 H9 H 0 1 N N N -26.607 18.279 -9.849 -7.130 -0.303 0.788 H17 D3V 39 D3V H18 H10 H 0 1 N N N -25.172 16.643 -10.839 -6.960 -2.791 -0.969 H18 D3V 40 D3V H20 H11 H 0 1 N N N -23.088 17.110 -9.610 -9.277 -1.665 0.668 H20 D3V 41 D3V H21 H12 H 0 1 N N N -22.843 17.031 -11.388 -9.370 -3.048 -0.448 H21 D3V 42 D3V H19 H13 H 0 1 N N N -22.884 18.623 -10.557 -8.382 -3.161 1.028 H19 D3V 43 D3V H23 H14 H 0 1 N N N -26.221 18.393 -12.223 -7.131 -0.643 -2.197 H23 D3V 44 D3V H22 H15 H 0 1 N N N -24.723 19.376 -12.091 -8.640 -1.578 -2.332 H22 D3V 45 D3V H24 H16 H 0 1 N N N -24.682 17.784 -12.922 -8.546 -0.195 -1.215 H24 D3V 46 D3V H26 H17 H 0 1 N N N -29.389 19.100 -6.526 -1.357 0.595 -1.688 H26 D3V 47 D3V H27 H18 H 0 1 N N N -29.208 17.876 -7.828 0.366 0.865 -1.334 H27 D3V 48 D3V H25 H19 H 0 1 N N N -30.804 18.122 -7.041 -0.545 -0.366 -0.428 H25 D3V 49 D3V H28 H20 H 0 1 N N N -29.464 14.903 -5.588 -1.782 3.114 -1.215 H28 D3V 50 D3V H29 H21 H 0 1 N N N -29.356 15.460 -7.292 -1.047 3.803 0.258 H29 D3V 51 D3V H30 H22 H 0 1 N N N -31.662 16.151 -7.292 0.448 2.402 -2.013 H30 D3V 52 D3V H31 H23 H 0 1 N N N -31.584 14.479 -6.641 0.427 4.151 -1.715 H31 D3V 53 D3V H41 H24 H 0 1 N N N -33.026 23.466 -5.385 3.159 -2.977 -0.275 H41 D3V 54 D3V H3 H25 H 0 1 N N N -34.571 22.225 -4.151 4.986 -3.122 1.260 H3 D3V 55 D3V H39 H26 H 0 1 N N N -35.919 22.100 -6.900 7.025 -1.856 0.689 H39 D3V 56 D3V H40 H27 H 0 1 N N N -36.522 23.053 -5.502 6.709 -3.092 -0.550 H40 D3V 57 D3V H2 H28 H 0 1 N N N -37.678 20.898 -5.661 5.554 -1.328 -1.928 H2 D3V 58 D3V H38 H29 H 0 1 N N N -37.134 20.206 -3.498 7.634 -0.308 -2.509 H38 D3V 59 D3V H37 H30 H 0 1 N N N -36.104 19.530 -6.789 6.728 0.551 0.175 H37 D3V 60 D3V H36 H31 H 0 1 N N N -36.342 18.809 -5.162 5.883 1.039 -1.316 H36 D3V 61 D3V H42 H32 H 0 1 N N N -32.340 22.106 -6.763 3.536 -0.025 2.595 H42 D3V 62 D3V H43 H33 H 0 1 N N N -32.233 20.241 -6.868 3.764 -1.867 2.828 H43 D3V 63 D3V H35 H34 H 0 1 N N N -34.271 17.671 -5.209 3.804 1.913 -0.608 H35 D3V 64 D3V H34 H35 H 0 1 N N N -31.776 19.427 -4.791 2.217 0.018 1.356 H34 D3V 65 D3V H H36 H 0 1 N N N -29.926 16.497 -3.829 -0.074 2.502 1.958 H D3V 66 D3V H32 H37 H 0 1 N N N -33.125 16.000 -5.355 2.487 2.931 -0.873 H32 D3V 67 D3V H33 H38 H 0 1 N N N -31.805 15.298 -4.359 1.634 3.906 0.343 H33 D3V 68 D3V H1 H39 H 0 1 N N N -27.826 16.314 -4.550 -2.776 2.091 1.263 H1 D3V 69 D3V H6 H40 H 0 1 N N N -27.170 18.343 -3.616 -2.122 0.680 2.967 H6 D3V 70 D3V H7 H41 H 0 1 N N N -27.632 19.291 -5.070 -2.126 -0.714 1.848 H7 D3V 71 D3V H5 H42 H 0 1 N N N -29.784 19.498 -4.231 0.174 -0.501 1.376 H5 D3V 72 D3V H4 H43 H 0 1 N N N -29.337 18.503 -2.804 0.202 0.316 2.974 H4 D3V 73 D3V H11 H44 H 0 1 N N N -26.898 15.010 -6.320 -2.200 -1.319 0.119 H11 D3V 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 D3V C11 C9 SING N N 1 D3V C9 C10 SING N N 2 D3V C9 C8 SING N N 3 D3V C8 C7 SING N N 4 D3V C7 C6 SING N N 5 D3V C6 C4 SING N N 6 D3V O C4 SING N N 7 D3V C13 C12 SING N N 8 D3V C26 C25 DOUB N N 9 D3V C15 C14 SING N N 10 D3V C15 C16 SING N N 11 D3V C14 C12 SING N N 12 D3V C4 C5 SING N N 13 D3V C4 C3 SING N N 14 D3V C12 C3 SING N N 15 D3V C12 C SING N N 16 D3V C23 C22 SING N N 17 D3V C23 C24 SING N N 18 D3V C25 C20 SING N N 19 D3V C25 C24 SING N N 20 D3V O2 C24 SING N N 21 D3V C21 C20 SING N N 22 D3V C21 C22 SING N N 23 D3V C20 C19 DOUB N Z 24 D3V C3 C2 SING N N 25 D3V C22 O1 SING N N 26 D3V C19 C18 SING N N 27 D3V C16 C17 SING N N 28 D3V C18 C17 DOUB N E 29 D3V C17 C SING N N 30 D3V C C1 SING N N 31 D3V C2 C1 SING N N 32 D3V C5 H9 SING N N 33 D3V C5 H8 SING N N 34 D3V C5 H10 SING N N 35 D3V C6 H12 SING N N 36 D3V C6 H13 SING N N 37 D3V C7 H15 SING N N 38 D3V C7 H14 SING N N 39 D3V C8 H16 SING N N 40 D3V C8 H17 SING N N 41 D3V C9 H18 SING N N 42 D3V C10 H20 SING N N 43 D3V C10 H21 SING N N 44 D3V C10 H19 SING N N 45 D3V C11 H23 SING N N 46 D3V C11 H22 SING N N 47 D3V C11 H24 SING N N 48 D3V C13 H26 SING N N 49 D3V C13 H27 SING N N 50 D3V C13 H25 SING N N 51 D3V C14 H28 SING N N 52 D3V C14 H29 SING N N 53 D3V C15 H30 SING N N 54 D3V C15 H31 SING N N 55 D3V O2 H41 SING N N 56 D3V C24 H3 SING N N 57 D3V C23 H39 SING N N 58 D3V C23 H40 SING N N 59 D3V C22 H2 SING N N 60 D3V O1 H38 SING N N 61 D3V C21 H37 SING N N 62 D3V C21 H36 SING N N 63 D3V C26 H42 SING N N 64 D3V C26 H43 SING N N 65 D3V C19 H35 SING N N 66 D3V C18 H34 SING N N 67 D3V C H SING N N 68 D3V C16 H32 SING N N 69 D3V C16 H33 SING N N 70 D3V C3 H1 SING N N 71 D3V C2 H6 SING N N 72 D3V C2 H7 SING N N 73 D3V C1 H5 SING N N 74 D3V C1 H4 SING N N 75 D3V O H11 SING N N 76 # 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 D3V InChI InChI 1.03 "InChI=1S/C27H44O3/c1-18(2)8-6-15-27(5,30)25-13-12-23-20(9-7-14-26(23,25)4)10-11-21-16-22(28)17-24(29)19(21)3/h10-11,18,22-25,28-30H,3,6-9,12-17H2,1-2,4-5H3/b20-10+,21-11-/t22-,23+,24+,25+,26+,27+/m1/s1" D3V InChIKey InChI 1.03 RLDKSDBKVGPMKA-YAUUYYILSA-N D3V SMILES_CANONICAL CACTVS 3.385 "CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C" D3V SMILES CACTVS 3.385 "CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C" D3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCC[C@@](C)([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)O" D3V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)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 D3V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-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 D3V "Create component" 2017-01-21 EBI D3V "Initial release" 2017-11-29 RCSB #