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- ChemComp-YML: [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONI... -

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Basic information

EntryDatabase: PDB chemical components / ID: YML
NameName: [(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphonic acid

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Chemical information

Composition
Formula: C11H23O5P / Number of atoms: 40 / Formula weight: 266.271 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: YML
History
Create componentJun 26, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O
CACTVS 3.341C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[PH](O)=O
OpenEye OEToolkits 1.5.0CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1

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InChIKey

InChI 1.03OMENZZONRIXNPG-HJGDQZAQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(R)-[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid
OpenEye OEToolkits 1.5.0[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxo-octyl]phosphinic acid

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PDB entries

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PDB-2hfj:
Pikromycin thioesterase with covalent pentaketide affinity label

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