Chemical Components in the PDB

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1S1 : Summary

Code

1S1

One-letter code

X

Molecule name

2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
OpenEye OEToolkits 1.7.6 2-ethyl-2-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butanenitrile

Formula

C12 H17 N9

Formal charge

0

Molecular weight

287.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
SMILES CACTVS 3.370 CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC
Canonical SMILES CACTVS 3.370 CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC

IUPAC InChI

InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)

IUPAC InChI key

AQTLNSKLZWRJEV-UHFFFAOYSA-N
1S1

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-14

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned