ISDA: 9T5R

CME

Structural Complex

Chemical ID: CME

IUPAC Name: S,S-(2-HYDROXYETHYL)THIOCYSTEINE

Formal Charge: 0

Type: L-PEPTIDE LINKING

Physiochemical Descriptor:

Formula: C5 H11 N O3 S2

Molecular weight: 197.276

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3-[(2-hydroxyethyl)disulfanyl]-L-alanine
OpenEye OEToolkits	1.5.0	(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CSSCCO
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CSSCCO)C(O)=O
SMILES	CACTVS	3.341	N[CH](CSSCCO)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C(CSSC[C@@H](C(=O)O)N)O
SMILES	OpenEye OEToolkits	1.5.0	C(CSSCC(C(=O)O)N)O
InChI	InChI	1.03	InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey	InChI	1.03	YPUBRSXDQSFQBA-BYPYZUCNSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB04530
PubChem	170018
ChEBI	CHEBI:74104
SureChEMBL	177692