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- ChemComp-E8U: (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: E8U
NameName: (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid

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Chemical information

Composition
Formula: C7H10O6 / Number of atoms: 23 / Formula weight: 190.151 / Formal charge: 0
Others

4b5v

Type: non-polymer / PDB classification: HETAIN / Three letter code: E8U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B5V
History
Create componentAug 7, 2012
Initial releaseAug 24, 2012
Modify descriptorSep 5, 2014
Modify leaving atom flagApr 20, 2021
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

ACDLabs 12.01O=C(C(=O)O)CC(O)CCC(=O)O
CACTVS 3.385O[CH](CCC(O)=O)CC(=O)C(O)=O
OpenEye OEToolkits 1.9.2C(CC(=O)O)C(CC(=O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](CCC(O)=O)CC(=O)C(O)=O
OpenEye OEToolkits 1.9.2C(CC(=O)O)[C@H](CC(=O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m1/s1

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InChIKey

InChI 1.03HNOAJOYERZTSNK-SCSAIBSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-hydroxy-2-oxoheptanedioic acid
OpenEye OEToolkits 1.9.2(4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid

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PDB entries

Showing all 2 items

PDB-4b5v:
Crystal structures of divalent metal dependent pyruvate aldolase, HpaI, in complex with 4-hydroxyl-2-ketoheptane-1,7-dioate

PDB-7mjf:
Crystal structure of Candidatus Liberibacter solanacearum dihydrodipicolinate synthase with pyruvate and succinic semi-aldehyde bound in active site

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