12HB8_MVD_A_1001 2 RCSB PDB12061705463D 3Coordinates from PDB:2HB8:A:1001 Model:1 without hydrogens 4 31 33 0 0 0 0 999 V2000 5 16.9190 17.6550 34.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 6 4.4660 26.4980 34.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 7 14.0880 17.5490 35.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 8 14.8130 16.3910 34.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 9 15.9050 17.0330 33.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 10 15.2860 18.1480 32.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 11 14.5390 19.2710 33.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 12 14.7450 20.6550 33.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14.1180 21.8440 34.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 14 13.8590 23.0110 33.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 15 14.1860 23.4420 32.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 16 13.4910 18.6730 34.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 17 12.8560 23.9520 31.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 18 11.9740 24.9600 32.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 19 11.7020 24.5140 33.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 20 13.1790 24.1360 34.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 21 12.7490 23.8780 36.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 22 11.5110 24.8550 36.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 23 11.3580 25.5850 34.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 24 10.6620 23.1600 33.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 25 12.1480 19.0770 34.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 26 9.8670 26.2180 34.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 27 9.8800 27.6270 35.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 28 8.5740 25.5530 35.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 29 7.3410 25.7800 34.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30 6.2160 24.8880 34.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 31 4.8070 25.3350 34.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32 4.6780 25.5710 32.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 33 3.7830 24.2170 34.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 34 13.0450 16.9520 36.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 35 13.7890 15.5280 33.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 36 1 5 1 0 0 0 0 37 2 27 1 0 0 0 0 38 3 4 1 0 0 0 0 39 3 12 1 0 0 0 0 40 3 30 1 0 0 0 0 41 4 5 1 0 0 0 0 42 4 31 1 0 0 0 0 43 5 6 1 0 0 0 0 44 6 7 1 0 0 0 0 45 7 8 2 0 0 0 0 46 7 12 1 0 0 0 0 47 8 9 1 0 0 0 0 48 9 10 2 0 0 0 0 49 10 11 1 0 0 0 0 50 10 16 1 0 0 0 0 51 11 13 1 0 0 0 0 52 12 21 2 0 0 0 0 53 13 14 1 0 0 0 0 54 14 15 1 0 0 0 0 55 15 16 1 0 0 0 0 56 15 19 1 0 0 0 0 57 15 20 1 0 0 0 0 58 16 17 1 0 0 0 0 59 17 18 1 0 0 0 0 60 18 19 1 0 0 0 0 61 19 22 1 0 0 0 0 62 22 23 1 0 0 0 0 63 22 24 1 0 0 0 0 64 24 25 1 0 0 0 0 65 25 26 1 0 0 0 0 66 26 27 1 0 0 0 0 67 27 28 1 0 0 0 0 68 27 29 1 0 0 0 0 69A 1 70O3 71A 2 72O25 73A 3 74C1 75A 4 76C2 77A 5 78C3 79A 6 80C4 81A 7 82C5 83A 8 84C6 85A 9 86C7 87A 10 88C8 89A 11 90C9 91A 12 92C10 93A 13 94C11 95A 14 96C12 97A 15 98C13 99A 16 100C14 101A 17 102C15 103A 18 104C16 105A 19 106C17 107A 20 108C18 109A 21 110C19 111A 22 112C20 113A 23 114C21 115A 24 116C22 117A 25 118C23 119A 26 120C24 121A 27 122C25 123A 28 124C26 125A 29 126C27 127A 30 128O1 129A 31 130C28 131M END 132> <InstanceId> 1332HB8_MVD_A_1001 134 135> <ChemCompId> 136MVD 137 138> <PdbId> 1392HB8 140 141> <ChainId> 142A 143 144> <ResidueNumber> 1451001 146 147> <InsertionCode> 148 149 150> <Model> 1511 152 153> <AltIds> 154 155 156> <MissingHeavyAtoms> 15731 158 159> <ObservedFormula> 160C28 O3 161 162> <Name> 1632ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3 164 165> <SystematicName> 166(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 167 168> <Synonyms> 1699,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METHYL-,(1A,2A,3B,5Z,7E) 170 171> <Type> 172NON-POLYMER 173 174> <Formula> 175C28 H46 O3 176 177> <MolecularWeight> 178430.663 179 180> <ModifiedDate> 1812011-06-04 182 183> <Parent> 184 185 186> <OneLetterCode> 187 188 189> <SubcomponentList> 190 191 192> <AmbiguousFlag> 193N 194 195> <InChI> 196InChI=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 197 198> <InChIKey> 199PSWKLSOBPNHZSY-GEMNOXHFSA-N 200 201> <SMILES> 202C[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 203 204$$$$ 205