Chemical Components in the PDB

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30V : Summary

Code

30V

One-letter code

C

Molecule name

S-[(2-carbamoylphenyl)selanyl]-L-cysteine

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[(2-carbamoylphenyl)selanyl]-L-cysteine
OpenEye OEToolkits 1.7.6 (2R)-3-(2-aminocarbonylphenyl)selanylsulfanyl-2-azanyl-propanoic acid

Formula

C10 H12 N2 O3 S Se

Formal charge

0

Molecular weight

319.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CS[Se]c1ccccc1C(=O)N
SMILES CACTVS 3.385 N[CH](CS[Se]c1ccccc1C(N)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)N)[Se]SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CS[Se]c1ccccc1C(N)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)N)[Se]SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H12N2O3SSe/c11-7(10(14)15)5-16-17-8-4-2-1-3-6(8)9(12)13/h1-4,7H,5,11H2,(H2,12,13)(H,14,15)/t7-/m0/s1

IUPAC InChI key

PCXNBMCCBAIGGP-ZETCQYMHSA-N
30V

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2014-05-15

Last modified at

2014-07-03

Status

Released

Obsoleted

Not Assigned