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- ChemComp-IHJ: 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAM... -

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Basic information

EntryDatabase: PDB chemical components / ID: IHJ
NameName: 9-cyclopentyl-6-{2-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenylamino}-9H-purine-2-carbonitrile
Synonyms: NVP-ABJ688

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Chemical information

Composition
Formula: C25H32N8O / Number of atoms: 66 / Formula weight: 460.575 / Formal charge: 0
Others

1u9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IHJ / Model coordinates PDB-ID: 1U9X
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#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCN4CCN(CC4)C
CACTVS 3.341CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5

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InChI

InChI 1.03InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)

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InChIKey

InChI 1.03VWGLHPDSAYQVRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
OpenEye OEToolkits 1.5.09-cyclopentyl-6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]purine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-1u9x:
Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABJ688

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