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- ChemComp-D8X: (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: D8X
NameName: (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate

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Chemical information

Composition
Formula: C8H17O8P / Number of atoms: 34 / Formula weight: 272.19 / Formal charge: 0
Others

4l50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L50
History
Create componentJun 27, 2013
Initial releaseNov 6, 2013
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 12.01O=P(OCC(O)C(O)(O)C(=O)CC(C)C)(O)O
CACTVS 3.385CC(C)CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)C(C(COP(=O)(O)O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CC(=O)C(O)(O)[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(=O)C([C@H](COP(=O)(O)O)O)(O)O

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InChI

InChI 1.03InChI=1S/C8H17O8P/c1-5(2)3-6(9)8(11,12)7(10)4-16-17(13,14)15/h5,7,10-12H,3-4H2,1-2H3,(H2,13,14,15)/t7-/m0/s1

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InChIKey

InChI 1.03JMUSONIELWHGQU-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(2S)-6-methyl-2,3,3-tris(oxidanyl)-4-oxidanylidene-heptyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4l50:
Crystal structures of the LsrR proteins complexed with phospho-AI-2 and its two different analogs reveal distinct mechanisms for ligand recognition

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