Chemical Components in the PDB

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IHE : Summary

Code

IHE

One-letter code

X

Molecule name

6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE

Synonyms

NVP-ABE854

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
OpenEye OEToolkits 1.5.0 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile

Formula

C19 H28 N8

Formal charge

0

Molecular weight

368.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C
SMILES CACTVS 3.341 CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N

IUPAC InChI

InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)

IUPAC InChI key

OGODDSLNRULSMM-UHFFFAOYSA-N
IHE

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned