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- ChemComp-ROQ: (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ROQ
NameName: (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid

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Chemical information

Composition
Formula: C6H8O5 / Number of atoms: 19 / Formula weight: 160.125 / Formal charge: 0
Others

7a1l

Type: non-polymer / PDB classification: HETAIN / Three letter code: ROQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A1L
History
Create componentOct 14, 2020
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(CC(=O)O)C(=O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C6H8O5/c1-3(2-4(7)8)5(9)6(10)11/h3H,2H2,1H3,(H,7,8)(H,10,11)/t3-/m0/s1

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InChIKey

InChI 1.03BJQIUPTURRAODO-VKHMYHEASA-N

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PDB entries

Showing all 3 items

PDB-7a1l:
FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-methyl-2-oxoglutarate

PDB-7a1n:
FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER)

PDB-7a1s:
FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND TANKYRASE-2 (TNKS2) FRAGMENT PEPTIDE (21-MER)

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