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- ChemComp-DS6: (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: DS6
NameName: (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid

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Chemical information

Composition
Formula: C31H46O5 / Number of atoms: 82 / Formula weight: 498.694 / Formal charge: 0
Others

3az3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DS6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AZ3
History
Create componentJun 7, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c2)C)CCC(O)C(C)(C)C)(CC)CC
CACTVS 3.370CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)CC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C31H46O5/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35)/t26-,28-/m0/s1

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InChIKey

InChI 1.03YAAVVZVAZRPBGF-XCZPVHLTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid
OpenEye OEToolkits 1.7.2(4S)-5-[4-[3-[4-[(3S)-4,4-dimethyl-3-oxidanyl-pentyl]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3az3:
Crystal Structure Analysis of Vitamin D receptor

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