0A8

S-[(2-chloroethyl)carbamoyl]-L-cysteine

Created: 2007-11-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count24
Chiral Atom Count1
Bond Count23
Aromatic Bond Count0
2D diagram of 0A8

Chemical Component Summary

NameS-[(2-chloroethyl)carbamoyl]-L-cysteine
Systematic Name (OpenEye OEToolkits)(2R)-2-amino-3-(2-chloroethylcarbamoylsulfanyl)propanoic acid
FormulaC6 H11 Cl N2 O3 S
Molecular Weight226.681
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(N)CSC(=O)NCCCl
SMILESCACTVS3.341N[CH](CSC(=O)NCCCl)C(O)=O
SMILESOpenEye OEToolkits1.5.0C(CCl)NC(=O)SCC(C(=O)O)N
Canonical SMILESCACTVS3.341 N[C@@H](CSC(=O)NCCCl)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C(CCl)NC(=O)SC[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C6H11ClN2O3S/c7-1-2-9-6(12)13-3-4(8)5(10)11/h4H,1-3,8H2,(H,9,12)(H,10,11)/t4-/m0/s1
InChIKeyInChI1.03 JFWAKRSZKNRPNA-BYPYZUCNSA-N

Related Resource References

Resource NameReference
PubChem 49866373