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- ChemComp-E5N: (2~{R})-2-methylpentanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: E5N
NameName: (2~{R})-2-methylpentanedioic acid

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Chemical information

Composition
Formula: C6H10O4 / Number of atoms: 20 / Formula weight: 146.141 / Formal charge: 0
Others

6fev
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E5N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FEV
History
Create componentFeb 20, 2018
Initial releaseJan 30, 2019
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 3.385C[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

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InChIKey

InChI 1.03AQYCMVICBNBXNA-SCSAIBSYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-methylpentanedioic acid

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PDB entries

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PDB-8p7k:
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes

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