Chemical Components in the PDB

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AAC : Summary

Code

AAC

One-letter code

X

Molecule name

ACETYLAMINO-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetylglycine
OpenEye OEToolkits 1.5.0 2-acetamidoethanoic acid

Formula

C4 H7 N O3

Formal charge

0

Molecular weight

117.103 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC(=O)O)C
SMILES CACTVS 3.341 CC(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCC(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCC(=O)O

IUPAC InChI

InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)

IUPAC InChI key

OKJIRPAQVSHGFK-UHFFFAOYSA-N
AAC

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned