Chemical Components in the PDB

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0TD : Summary

Code

0TD

One-letter code

D

Molecule name

(3S)-3-(methylsulfanyl)-L-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(methylsulfanyl)-L-aspartic acid
OpenEye OEToolkits 1.7.6 (2R,3S)-2-azanyl-3-methylsulfanyl-butanedioic acid

Formula

C5 H9 N O4 S

Formal charge

0

Molecular weight

179.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(SC)C(=O)O
SMILES CACTVS 3.370 CS[CH]([CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CSC(C(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.370 CS[C@@H]([C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CS[C@@H]([C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

IUPAC InChI key

AOSGDBLMPHPJQU-HRFVKAFMSA-N
0TD

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ASP

Defined at

2012-02-22

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned