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- ChemComp-7FI: (2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FI
NameName: (2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid / Synonyms: 2R,3R-2,3-dihydroxy-6-methyl-heptanoate

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Chemical information

Composition
Formula: C8H16O4 / Number of atoms: 28 / Formula weight: 176.21 / Formal charge: 0
Others

7pco

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7FI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PCO
History
Create componentAug 4, 2021
Initial releaseAug 10, 2022
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

CACTVS 3.385CC(C)CC[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CCC(C(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CC[C@@H](O)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC[C@H]([C@H](C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C8H16O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t6-,7-/m1/s1

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InChIKey

InChI 1.03GGZLDTFSYRKUEP-RNFRBKRXSA-N

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PDB entries

Showing all 1 items

PDB-7pco:
BurG E232Q mutant (holo) in complex with 2R,3R-2,3-dihydroxy-6-methyl-heptanoate (12): Biosynthesis of cyclopropanol rings in bacterial toxins

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