Chemical Components in the PDB

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ACB : Summary

Code

ACB

One-letter code

D

Molecule name

3-METHYL-BETA-D-ASPARTIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-methyl-D-aspartic acid
OpenEye OEToolkits 1.7.2 (2R,3S)-2-azanyl-3-methyl-butanedioic acid

Formula

C5 H9 N O4

Formal charge

0

Molecular weight

147.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(C(=O)O)C
SMILES CACTVS 3.370 C[CH]([CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.370 C[C@@H]([C@@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@@H]([C@H](C(=O)O)N)C(=O)O

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-STHAYSLISA-N
ACB

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

D-beta-peptide, C-gamma linking

Type code

ATOMP

Is modified

Yes

Standard parent

ASP

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned