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

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Basic information

EntryDatabase: PDB chemical components / ID: VDZ
NameName: 5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7A-methyl-octahydro-inden-4-ylidene]-ethylidene}-2-methylene-cyclohexane-1,3-dio
Synonyms: 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3; 2MD

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Chemical information

Composition
Formula: C27H44O3 / Number of atoms: 74 / Formula weight: 416.636 / Formal charge: 0
Others

1rjk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VDZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1RJK
History
Create componentDec 17, 2003
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / LipidMaps / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 10.04OC3/C(=C)C(O)CC(=C\C=C1/CCCC2(C1CCC2C(C)CCCC(O)(C)C)C)\C3
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 1.7.5CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3
OpenEye OEToolkits 1.7.5C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

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InChI

InChI 1.03InChI=1S/C27H44O3/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/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1

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InChIKey

InChI 1.03UHMPCVGLSKFXHR-NAQZCRMNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3R,7E,17beta)-17-[(1S)-5-hydroxy-1,5-dimethylhexyl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

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

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