Chemical Components in the PDB

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CSJ : Summary

Code

CSJ

One-letter code

C

Molecule name

S-[(2-aminophenyl)carbonyl]-L-cysteine

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[(2-aminophenyl)carbonyl]-L-cysteine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-(2-aminophenyl)carbonylsulfanyl-propanoic acid

Formula

C10 H12 N2 O3 S

Formal charge

0

Molecular weight

240.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSC(=O)c1ccccc1N
SMILES CACTVS 3.341 N[CH](CSC(=O)c1ccccc1N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)SCC(C(=O)O)N)N
Canonical SMILES CACTVS 3.341 N[C@@H](CSC(=O)c1ccccc1N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)SC[C@@H](C(=O)O)N)N

IUPAC InChI

InChI=1S/C10H12N2O3S/c11-7-4-2-1-3-6(7)10(15)16-5-8(12)9(13)14/h1-4,8H,5,11-12H2,(H,13,14)/t8-/m0/s1

IUPAC InChI key

BYVARANRNFXKPH-QMMMGPOBSA-N
CSJ

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2009-05-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned