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V99 : Summary

Code

V99

One-letter code

X

Molecule name

3-ethyl-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-ethyl-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amine
OpenEye OEToolkits 2.0.7 3-ethyl-5-ethylsulfanyl-1,2,4-triazol-4-amine

Formula

C6 H12 N4 S

Formal charge

0

Molecular weight

172.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCSc1nnc(CC)n1N
SMILES CACTVS 3.385 CCSc1nnc(CC)n1N
SMILES OpenEye OEToolkits 2.0.7 CCc1nnc(n1N)SCC
Canonical SMILES CACTVS 3.385 CCSc1nnc(CC)n1N
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1nnc(n1N)SCC

IUPAC InChI

InChI=1S/C6H12N4S/c1-3-5-8-9-6(10(5)7)11-4-2/h3-4,7H2,1-2H3

IUPAC InChI key

OXLLCDWVFPLRIE-UHFFFAOYSA-N
V99

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned