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- ChemComp-IHI: 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURI... -

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Basic information

EntryDatabase: PDB chemical components / ID: IHI
NameName: 9-cyclopentyl-6-[2-(3-imidazol-1-yl-propoxy)-phenylamino]-9H-purine-2-carbonitrile
Synonyms: NVP-ABI491

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Chemical information

Composition
Formula: C23H24N8O / Number of atoms: 56 / Formula weight: 428.49 / Formal charge: 0
Others

1u9w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IHI / Model coordinates PDB-ID: 1U9W
History
Create componentAug 18, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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)Nc5ccccc5OCCCn4ccnc4
CACTVS 3.341N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5

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SMILES CANONICAL

CACTVS 3.341N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5

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InChI

InChI 1.03InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)

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InChIKey

InChI 1.03JJNKDTWKWYLERH-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1u9w:
Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABI491

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