Chemical Components in the PDB

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V44 : Summary

Code

V44

One-letter code

C

Molecule name

S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-3-[2,2-bis(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid

Formula

C13 H19 N5 O2 S

Formal charge

0

Molecular weight

309.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O
SMILES CACTVS 3.385 Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C
SMILES OpenEye OEToolkits 2.0.7 Cn1ccnc1C(CSCC(C(=O)O)N)c2nccn2C
Canonical SMILES CACTVS 3.385 Cn1ccnc1C(CSC[C@H](N)C(O)=O)c2nccn2C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccnc1C(CSC[C@@H](C(=O)O)N)c2nccn2C

IUPAC InChI

InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1

IUPAC InChI key

JSRXQYXKAMXSOP-JTQLQIEISA-N
V44

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2020-06-23

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned