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- ChemComp-OR6: (2~{S})-2-butyl-3-methylidene-butanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: OR6
NameName: (2~{S})-2-butyl-3-methylidene-butanedioic acid

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Chemical information

Composition
Formula: C9H14O4 / Number of atoms: 27 / Formula weight: 186.205 / Formal charge: 0
Others

8i52

Type: non-polymer / PDB classification: HETAIN / Three letter code: OR6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I52
History
Create componentFeb 9, 2023
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / ChEMBL / NMRShiftDB / PubChem / ZINC / 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 3.385CCCC[CH](C(O)=O)C(=C)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(C(=C)C(=O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

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InChIKey

InChI 1.06ULDVOPUXMRCBDH-ZETCQYMHSA-N

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PDB entries

Showing all 1 items

PDB-8i52:
Crystal structure of VIM-2 metallo-beta-lactamase in complex with 10-HHIA

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