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- ChemComp-3Q7: (trimethylarsonio)acetate -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Q7
NameName: (trimethylarsonio)acetate

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Chemical information

Composition
Formula: C5H11AsO2 / Number of atoms: 19 / Formula weight: 178.061 / Formal charge: 0
Others

4wkd
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Q7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WKD
History
Create componentOct 3, 2014
Initial releaseMar 28, 2018
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / HMDB / KEGG_Ligand / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01[O-]C(=O)C[As+](C)(C)C
CACTVS 3.385C[As+](C)(C)CC([O-])=O
OpenEye OEToolkits 1.9.2C[As+](C)(C)CC(=O)[O-]

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SMILES CANONICAL

CACTVS 3.385C[As+](C)(C)CC([O-])=O
OpenEye OEToolkits 1.9.2C[As+](C)(C)CC(=O)[O-]

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InChI

InChI 1.03InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

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InChIKey

InChI 1.03SPTHHTGLGVZZRH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(trimethylarsonio)acetate
OpenEye OEToolkits 1.9.22-trimethylarsoniumylethanoate

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PDB entries

Showing all 1 items

PDB-5nxx:
Crystal structure of OpuAC from B. subtilis in complex with Arsenobetaine

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