Chemical Components in the PDB

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00C : Summary

Code

00C

One-letter code

C

Molecule name

3-sulfo-D-alanine

Synonyms

D-Cysteine sulfinic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-sulfo-D-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-sulfo-propanoic acid

Formula

C3 H7 N O5 S

Formal charge

0

Molecular weight

169.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CS(=O)(=O)O
SMILES CACTVS 3.341 N[CH](C[S](O)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)N)S(=O)(=O)O
Canonical SMILES CACTVS 3.341 N[C@H](C[S](O)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H](C(=O)O)N)S(=O)(=O)O

IUPAC InChI

InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1

IUPAC InChI key

XVOYSCVBGLVSOL-UWTATZPHSA-N
00C

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2008-12-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned