Chemical Components in the PDB

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CSD : Summary

Code

CSD

One-letter code

C

Molecule name

3-SULFINOALANINE

Synonyms

S-CYSTEINESULFINIC ACID
S-SULFINOCYSTEINE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-sulfino-L-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-[(S)-oxidanylsulfinyl]propanoic acid

Formula

C3 H7 N O4 S

Formal charge

0

Molecular weight

153.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CS(=O)O
SMILES CACTVS 3.385 N[CH](C[S](O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(C(C(=O)O)N)S(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](C[S](O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H](C(=O)O)N)[S@@](=O)O

IUPAC InChI

InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

IUPAC InChI key

ADVPTQAUNPRNPO-REOHCLBHSA-N
CSD

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

1999-07-08

Last modified at

2014-11-19

Status

Released

Obsoleted

Not Assigned