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- ChemComp-7I3: (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7I3
NameName: (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid / Synonyms: (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate

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Chemical information

Composition
Formula: C8H14O4 / Number of atoms: 26 / Formula weight: 174.194 / Formal charge: 0
Others

7pcm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7I3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PCM
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)CCC(O)=C(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(O)=C(O)/C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC/C(=C(\C(=O)O)/O)/O

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InChI

InChI 1.03InChI=1S/C8H14O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/b7-6-

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InChIKey

InChI 1.03MHACUELYCODFFE-SREVYHEPSA-N

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PDB entries

Showing all 1 items

PDB-7pcm:
BurG (holo) in complex with (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate (13): Biosynthesis of cyclopropanol rings in bacterial toxins

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