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- ChemComp-VD2: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VD2
NameName: 5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7A-methyl-octahydro-inden-4-ylidene]-ethylidene}-2-methyl-cyclohexane-1,3-diol
Synonyms: 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R

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Chemical information

Composition
Formula: C27H46O3 / Number of atoms: 76 / Formula weight: 418.652 / Formal charge: 0
Others

1rkh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VD2 / Model coordinates PDB-ID: 1RKH
History
Create componentDec 17, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / LipidMaps / PubChem_TPharma / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3C
CACTVS 3.341C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](C)[CH](O)C3
OpenEye OEToolkits 1.5.0CC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC1O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](C)[C@H](O)C/3
OpenEye OEToolkits 1.5.0CC1[C@@H](CC(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)C[C@H]1O)O

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InChI

InChI 1.03InChI=1S/C27H46O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10-,21-11+/t18-,19+,22-,23+,24-,25-,27-/m1/s1

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InChIKey

InChI 1.03OZPNRDQPQFOURL-VJPYOZRWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3R,5E,7E,17beta)-17-[(1R)-5-hydroxy-1,5-dimethylhexyl]-2-methyl-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3R)-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-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-1rkh:
crystal structure of the rat vitamin D receptor ligand binding domain complexed with 2AM20R and a synthetic peptide containing the NR2 box of DRIP 205

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