Chemical Components in the PDB

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3Q7 : Summary

Code

3Q7

One-letter code

X

Molecule name

(trimethylarsonio)acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 (trimethylarsonio)acetate
OpenEye OEToolkits 1.9.2 2-trimethylarsoniumylethanoate

Formula

C5 H11 As O2

Formal charge

0

Molecular weight

178.061 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]C(=O)C[As+](C)(C)C
SMILES CACTVS 3.385 C[As+](C)(C)CC([O-])=O
SMILES OpenEye OEToolkits 1.9.2 C[As+](C)(C)CC(=O)[O-]
Canonical SMILES CACTVS 3.385 C[As+](C)(C)CC([O-])=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[As+](C)(C)CC(=O)[O-]

IUPAC InChI

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

IUPAC InChI key

SPTHHTGLGVZZRH-UHFFFAOYSA-N
3Q7

wwPDB Information

Atom count

19 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-03

Last modified at

2018-03-23

Status

Released

Obsoleted

Not Assigned