Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2AS : Summary

Code

2AS

One-letter code

X

Molecule name

(2S,3S)-3-methyl-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-methyl-L-aspartic acid
OpenEye OEToolkits 1.6.1 (2S,3S)-2-azanyl-1,4-dihydroxy-3-methyl-butane-1,1-dione

Formula

C5 H9 N O4

Formal charge

0

Molecular weight

147.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C)C(N)C(=O)O
SMILES CACTVS 3.352 C[CH]([C]O)[CH](N)[C](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 CC([C]O)C(C(=O)(=O)O)N
Canonical SMILES CACTVS 3.352 C[C@H]([C]O)[C@H](N)[C](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]([C]O)[C@@H](C(=O)(=O)O)N

IUPAC InChI

InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

IUPAC InChI key

LXRUAYBIUSUULX-HRFVKAFMSA-N
2AS

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

L-peptide linking

Type code

HETAIN

Is modified

Yes

Standard parent

UNK

Defined at

1999-08-05

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned