Chemical Components in the PDB

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CEB : Summary

Code

CEB

One-letter code

X

Molecule name

2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE

Synonyms

DG-420314

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
OpenEye OEToolkits 1.5.0 (2S)-2-[(4-chloro-6-ethylamino-1,3,5-triazin-2-yl)amino]-2-methyl-butanenitrile

Formula

C10 H15 Cl N6

Formal charge

0

Molecular weight

254.719 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1nc(nc(n1)NC(C#N)(C)CC)NCC
SMILES CACTVS 3.341 CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1
SMILES OpenEye OEToolkits 1.5.0 CCC(C)(C#N)Nc1nc(nc(n1)Cl)NCC
Canonical SMILES CACTVS 3.341 CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@](C)(C#N)Nc1nc(nc(n1)Cl)NCC

IUPAC InChI

InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1

IUPAC InChI key

IUCVBFHDSFSEIK-JTQLQIEISA-N
CEB

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned