data_M7E # _chem_comp.id M7E _chem_comp.name "1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H37 B10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2015-11-02 _chem_comp.pdbx_modified_date 2015-11-20 _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 489.681 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7E _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 5E7V _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 M7E C01 C01 C 0 1 N N R -28.187 17.405 -4.770 -28.187 17.405 -4.770 C01 M7E 1 M7E C02 C02 C 0 1 N N N -25.779 16.509 -4.889 -25.779 16.509 -4.889 C02 M7E 2 M7E C03 C03 C 0 1 N N N -28.195 18.713 -3.941 -28.195 18.713 -3.941 C03 M7E 3 M7E C04 C04 C 0 1 N N R -29.580 17.360 -5.439 -29.580 17.360 -5.439 C04 M7E 4 M7E C05 C05 C 0 1 N N N -29.669 18.950 -3.581 -29.669 18.950 -3.581 C05 M7E 5 M7E C06 C06 C 0 1 N N S -30.455 17.786 -4.220 -30.455 17.786 -4.220 C06 M7E 6 M7E C07 C07 C 0 1 N N N -31.897 17.828 -4.691 -31.897 17.828 -4.691 C07 M7E 7 M7E C08 C08 C 0 1 N N N -30.056 15.977 -5.893 -30.056 15.977 -5.893 C08 M7E 8 M7E C09 C09 C 0 1 N N N -29.704 18.380 -6.593 -29.704 18.380 -6.593 C09 M7E 9 M7E C10 C10 C 0 1 N N N -32.598 18.968 -4.665 -32.598 18.968 -4.665 C10 M7E 10 M7E C11 C11 C 0 1 N N N -32.399 16.543 -5.291 -32.399 16.543 -5.291 C11 M7E 11 M7E C12 C12 C 0 1 N N N -33.959 19.157 -5.019 -33.959 19.157 -5.019 C12 M7E 12 M7E C13 C13 C 0 1 N N N -25.984 18.113 -7.814 -25.984 18.113 -7.814 C13 M7E 13 M7E C14 C14 C 0 1 N N N -25.213 19.176 -8.560 -25.213 19.176 -8.560 C14 M7E 14 M7E C15 C15 C 0 1 N N N -26.409 18.437 -6.390 -26.409 18.437 -6.390 C15 M7E 15 M7E C16 C16 C 0 1 N N R -26.920 17.201 -5.627 -26.920 17.201 -5.627 C16 M7E 16 M7E C17 C17 C 0 1 N N N -34.552 20.291 -5.438 -34.552 20.291 -5.438 C17 M7E 17 M7E C18 C18 C 0 1 N N N -33.887 21.561 -5.720 -33.887 21.561 -5.720 C18 M7E 18 M7E C19 C19 C 0 1 N N N -32.769 21.633 -6.422 -32.769 21.633 -6.422 C19 M7E 19 M7E C20 C20 C 0 1 N N N -36.035 20.216 -5.719 -36.035 20.216 -5.719 C20 M7E 20 M7E C21 C21 C 0 1 N N N -31.503 15.965 -6.354 -31.503 15.965 -6.354 C21 M7E 21 M7E C22 C22 C 0 1 N N S -34.648 22.774 -5.240 -34.648 22.774 -5.240 C22 M7E 22 M7E C23 C23 C 0 1 N N N -36.069 22.700 -5.795 -36.069 22.700 -5.795 C23 M7E 23 M7E C24 C24 C 0 1 N N R -36.782 21.463 -5.278 -36.782 21.463 -5.278 C24 M7E 24 M7E C25 C25 C 1 1 N N N -24.310 19.761 -11.128 -24.310 19.761 -11.128 C25 M7E 25 M7E C26 C26 C 2 1 N N N -24.730 18.711 -9.928 -24.730 18.711 -9.928 C26 M7E 26 M7E O27 O27 O 0 1 N N N -36.872 21.485 -3.849 -36.872 21.485 -3.849 O27 M7E 27 M7E O28 O28 O 0 1 N N N -33.961 23.969 -5.640 -33.961 23.969 -5.640 O28 M7E 28 M7E B29 B29 B 0 1 N N N -25.708 18.802 -11.345 -25.708 18.802 -11.345 B29 M7E 29 M7E B30 B30 B 0 1 N N N -24.572 19.104 -12.671 -24.572 19.104 -12.671 B30 M7E 30 M7E B31 B31 B 0 1 N N N -22.940 19.237 -11.983 -22.940 19.237 -11.983 B31 M7E 31 M7E B32 B32 B 0 1 N N N -23.060 19.016 -10.230 -23.060 19.016 -10.230 B32 M7E 32 M7E B33 B33 B 0 1 N N N -25.292 17.249 -10.604 -25.292 17.249 -10.604 B33 M7E 33 M7E B34 B34 B 0 1 N N N -25.173 17.465 -12.362 -25.173 17.465 -12.362 B34 M7E 34 M7E B35 B35 B 0 1 N N N -23.456 17.730 -12.762 -23.456 17.730 -12.762 B35 M7E 35 M7E B36 B36 B 0 1 N N N -22.522 17.680 -11.244 -22.522 17.680 -11.244 B36 M7E 36 M7E B37 B37 B 0 1 N N N -23.661 17.381 -9.917 -23.661 17.381 -9.917 B37 M7E 37 M7E B38 B38 B 0 1 N N N -23.903 16.578 -11.479 -23.903 16.578 -11.479 B38 M7E 38 M7E H01 H01 H 0 1 N N N -28.184 16.587 -4.034 -28.184 16.587 -4.034 H01 M7E 39 M7E H02 H02 H 0 1 N N N -24.917 16.401 -5.564 -24.917 16.401 -5.564 H02 M7E 40 M7E H02A H02A H 0 0 N N N -25.488 17.112 -4.016 -25.488 17.112 -4.016 H02A M7E 41 M7E H02B H02B H 0 0 N N N -26.109 15.515 -4.554 -26.109 15.514 -4.554 H02B M7E 42 M7E H03 H03 H 0 1 N N N -27.589 18.597 -3.030 -27.589 18.597 -3.030 H03 M7E 43 M7E H03A H03A H 0 0 N N N -27.804 19.550 -4.537 -27.804 19.550 -4.537 H03A M7E 44 M7E H05 H05 H 0 1 N N N -29.801 18.946 -2.489 -29.801 18.947 -2.489 H05 M7E 45 M7E H05A H05A H 0 0 N N N -30.012 19.912 -3.989 -30.012 19.912 -3.989 H05A M7E 46 M7E H06 H06 H 0 1 N N N -30.392 16.953 -3.504 -30.392 16.953 -3.504 H06 M7E 47 M7E H08 H08 H 0 1 N N N -29.420 15.645 -6.727 -29.420 15.645 -6.727 H08 M7E 48 M7E H08A H08A H 0 0 N N N -29.951 15.277 -5.051 -29.951 15.277 -5.051 H08A M7E 49 M7E H09 H09 H 0 1 N N N -30.708 18.312 -7.037 -30.708 18.312 -7.037 H09 M7E 50 M7E H09A H09A H 0 0 N N N -29.544 19.396 -6.203 -29.544 19.396 -6.203 H09A M7E 51 M7E H09B H09B H 0 0 N N N -28.948 18.159 -7.361 -28.948 18.159 -7.361 H09B M7E 52 M7E H10 H10 H 0 1 N N N -32.065 19.848 -4.336 -32.065 19.848 -4.336 H10 M7E 53 M7E H11 H11 H 0 1 N N N -32.499 15.802 -4.484 -32.499 15.802 -4.484 H11 M7E 54 M7E H11A H11A H 0 0 N N N -33.386 16.734 -5.738 -33.386 16.734 -5.738 H11A M7E 55 M7E H12 H12 H 0 1 N N N -34.595 18.288 -4.943 -34.595 18.288 -4.943 H12 M7E 56 M7E H13 H13 H 0 1 N N N -26.895 17.898 -8.391 -26.895 17.898 -8.391 H13 M7E 57 M7E H13A H13A H 0 0 N N N -25.354 17.212 -7.775 -25.354 17.212 -7.775 H13A M7E 58 M7E H14 H14 H 0 1 N N N -25.865 20.051 -8.697 -25.865 20.051 -8.697 H14 M7E 59 M7E H14A H14A H 0 0 N N N -24.338 19.462 -7.958 -24.338 19.462 -7.958 H14A M7E 60 M7E H15 H15 H 0 1 N N N -25.545 18.851 -5.850 -25.545 18.851 -5.850 H15 M7E 61 M7E H15A H15A H 0 0 N N N -27.213 19.187 -6.425 -27.213 19.187 -6.425 H15A M7E 62 M7E H16 H16 H 0 1 N N N -27.223 16.492 -6.411 -27.223 16.492 -6.411 H16 M7E 63 M7E H19 H19 H 0 1 N N N -32.355 22.596 -6.680 -32.355 22.596 -6.681 H19 M7E 64 M7E H19A H19A H 0 0 N N N -32.270 20.728 -6.737 -32.270 20.729 -6.737 H19A M7E 65 M7E H20 H20 H 0 1 N N N -36.181 20.083 -6.801 -36.181 20.083 -6.801 H20 M7E 66 M7E H20A H20A H 0 0 N N N -36.451 19.350 -5.184 -36.451 19.350 -5.184 H20A M7E 67 M7E H21 H21 H 0 1 N N N -31.596 16.565 -7.271 -31.596 16.565 -7.271 H21 M7E 68 M7E H21A H21A H 0 0 N N N -31.809 14.929 -6.561 -31.809 14.929 -6.561 H21A M7E 69 M7E H22 H22 H 0 1 N N N -34.706 22.736 -4.142 -34.706 22.736 -4.142 H22 M7E 70 M7E H23 H23 H 0 1 N N N -36.626 23.595 -5.482 -36.626 23.595 -5.482 H23 M7E 71 M7E H23A H23A H 0 0 N N N -36.026 22.660 -6.893 -36.026 22.660 -6.893 H23A M7E 72 M7E H24 H24 H 0 1 N N N -37.792 21.436 -5.712 -37.792 21.436 -5.712 H24 M7E 73 M7E HO27 HO27 H 0 0 N N N -37.339 22.265 -3.573 -37.339 22.265 -3.573 HO27 M7E 74 M7E HO28 HO28 H 0 0 N N N -34.443 24.729 -5.336 -34.443 24.729 -5.336 HO28 M7E 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 M7E C01 C03 SING N N 1 M7E C01 C04 SING N N 2 M7E C01 C16 SING N N 3 M7E C02 C16 SING N N 4 M7E C03 C05 SING N N 5 M7E C04 C06 SING N N 6 M7E C04 C08 SING N N 7 M7E C04 C09 SING N N 8 M7E C05 C06 SING N N 9 M7E C06 C07 SING N N 10 M7E C07 C10 DOUB N E 11 M7E C07 C11 SING N N 12 M7E C08 C21 SING N N 13 M7E C10 C12 SING N N 14 M7E C11 C21 SING N N 15 M7E C12 C17 DOUB N Z 16 M7E C13 C14 SING N N 17 M7E C13 C15 SING N N 18 M7E C14 C26 SING N N 19 M7E C15 C16 SING N N 20 M7E C17 C18 SING N N 21 M7E C17 C20 SING N N 22 M7E C18 C19 DOUB N N 23 M7E C18 C22 SING N N 24 M7E C20 C24 SING N N 25 M7E C22 C23 SING N N 26 M7E C22 O28 SING N N 27 M7E C23 C24 SING N N 28 M7E C24 O27 SING N N 29 M7E C25 C26 SING N N 30 M7E C25 B29 SING N N 31 M7E C25 B30 SING N N 32 M7E C25 B31 SING N N 33 M7E C25 B32 SING N N 34 M7E C26 B29 SING N N 35 M7E C26 B32 SING N N 36 M7E C26 B33 SING N N 37 M7E C26 B37 SING N N 38 M7E B29 B30 SING N N 39 M7E B29 B33 SING N N 40 M7E B29 B34 SING N N 41 M7E B30 B31 SING N N 42 M7E B30 B34 SING N N 43 M7E B30 B35 SING N N 44 M7E B31 B32 SING N N 45 M7E B31 B35 SING N N 46 M7E B31 B36 SING N N 47 M7E B32 B36 SING N N 48 M7E B32 B37 SING N N 49 M7E B33 B34 SING N N 50 M7E B33 B37 SING N N 51 M7E B33 B38 SING N N 52 M7E B34 B35 SING N N 53 M7E B34 B38 SING N N 54 M7E B35 B36 SING N N 55 M7E B35 B38 SING N N 56 M7E B36 B37 SING N N 57 M7E B36 B38 SING N N 58 M7E B37 B38 SING N N 59 M7E C01 H01 SING N N 60 M7E C02 H02 SING N N 61 M7E C02 H02A SING N N 62 M7E C02 H02B SING N N 63 M7E C03 H03 SING N N 64 M7E C03 H03A SING N N 65 M7E C05 H05 SING N N 66 M7E C05 H05A SING N N 67 M7E C06 H06 SING N N 68 M7E C08 H08 SING N N 69 M7E C08 H08A SING N N 70 M7E C09 H09 SING N N 71 M7E C09 H09A SING N N 72 M7E C09 H09B SING N N 73 M7E C10 H10 SING N N 74 M7E C11 H11 SING N N 75 M7E C11 H11A SING N N 76 M7E C12 H12 SING N N 77 M7E C13 H13 SING N N 78 M7E C13 H13A SING N N 79 M7E C14 H14 SING N N 80 M7E C14 H14A SING N N 81 M7E C15 H15 SING N N 82 M7E C15 H15A SING N N 83 M7E C16 H16 SING N N 84 M7E C19 H19 SING N N 85 M7E C19 H19A SING N N 86 M7E C20 H20 SING N N 87 M7E C20 H20A SING N N 88 M7E C21 H21 SING N N 89 M7E C21 H21A SING N N 90 M7E C22 H22 SING N N 91 M7E C23 H23 SING N N 92 M7E C23 H23A SING N N 93 M7E C24 H24 SING N N 94 M7E O27 HO27 SING N N 95 M7E O28 HO28 SING N N 96 # 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 M7E InChI InChI 1.03 ;InChI=1S/C26H37B10O2/c1-16(21-10-11-22-18(7-4-12-24(21,22)3)8-9-19-14-20(37)15-23(38)17(19)2)6-5-13-26-25-27(26)29(25)30(25)28(25,26)32(26)31(26,27)33(27,29)35(29,30)34(28,30,32)36(31,32,33)35/h8-9,16,20-23,37-38H,2,4-7,10-15H2,1,3H3/q+3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1 ; M7E InChIKey InChI 1.03 AHSCVXNUZMYYOY-UUSULHAXSA-N M7E SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[C@H]%20CC[C@H]%21\C(CCC[C@]%20%21C)=C\C=C/%22C[C@@H](O)C[C@H](O)C/%22=C" M7E SMILES CACTVS 3.385 "C[CH](CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[CH]%20CC[CH]%21C(CCC[C]%20%21C)=CC=C%22C[CH](O)C[CH](O)C%22=C" M7E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787B911[C+]232B4%105[C+2]7612CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)C" M7E SMILES "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787B911[C+]232B4%105[C+2]7612CCCC(C)C1CCC2C1(CCCC2=CC=C1CC(CC(C1=C)O)O)C" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M7E "Create component" 2015-11-02 EBI M7E "Initial release" 2015-11-25 RCSB #