Chemical Components in the PDB

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ACY : Summary

Code

ACY

One-letter code

X

Molecule name

ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 11.02 acetic acid
OpenEye OEToolkits 1.6.1 ethanoic acid

Formula

C2 H4 O2

Formal charge

0

Molecular weight

60.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)C
SMILES CACTVS 3.352 CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(=O)O
Canonical SMILES CACTVS 3.352 CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)O

IUPAC InChI

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

IUPAC InChI key

QTBSBXVTEAMEQO-UHFFFAOYSA-N

Is part of

LA9 , N8P , TJE
ACY

wwPDB Information

Atom count

8 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned