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- ChemComp-PSX: [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PSX
NameName: [(2S,3R,4S)-2,4-dihydroxy-3-methylhexyl]phosphonic acid

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Chemical information

Composition
Formula: C7H17O5P / Number of atoms: 30 / Formula weight: 212.181 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PSX
History
Create componentJun 6, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=P(O)(O)CC(O)C(C(O)CC)C
CACTVS 3.341CC[CH](O)[CH](C)[CH](O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCC(C(C)C(CP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@H](O)[C@@H](C)[C@H](O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC[C@@H]([C@@H](C)[C@@H](CP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H17O5P/c1-3-6(8)5(2)7(9)4-13(10,11)12/h5-9H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6+,7-/m1/s1

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InChIKey

InChI 1.03SBJOFBHUNGKURT-DSYKOEDSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2S,3R,4S)-2,4-dihydroxy-3-methylhexyl]phosphonic acid
OpenEye OEToolkits 1.5.0[(2S,3R,4S)-2,4-dihydroxy-3-methyl-hexyl]phosphonic acid

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PDB entries

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PDB-2h7x:
Pikromycin Thioesterase adduct with reduced triketide affinity label

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