Chemical Components in the PDB

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32S : Summary

Code

32S

One-letter code

X

Molecule name

(S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4H-selenopheno[3,2-b]pyrrol-6-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4H-selenopheno[2,3-d]pyrrol-6-yl)propanoic acid

Formula

C9 H10 N2 O2 Se

Formal charge

0

Molecular weight

257.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc2c1[se]ccc1nc2
SMILES CACTVS 3.341 N[CH](Cc1c[nH]c2cc[se]c12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c[se]c2c1[nH]cc2CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1c[nH]c2cc[se]c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[se]c2c1[nH]cc2C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1

IUPAC InChI key

RKIAGDNYTCWCNV-LURJTMIESA-N
32S

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2003-12-30

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned