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- ChemComp-IHE: 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: IHE
NameName: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile
Synonyms: NVP-ABE854

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Chemical information

Composition
Formula: C19H28N8 / Number of atoms: 55 / Formula weight: 368.479 / Formal charge: 0
Others

1u9v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IHE / Model coordinates PDB-ID: 1U9V
History
Create componentAug 18, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03OGODDSLNRULSMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
OpenEye OEToolkits 1.5.06-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-1u9v:
Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABE854

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