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- ChemComp-7KH: ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(imino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KH
NameName: ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

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Chemical information

Composition
Formula: C21H26N8O / Number of atoms: 56 / Formula weight: 406.484 / Formal charge: 0
Others

5maj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MAJ
History
Create componentNov 4, 2016
Initial releaseJan 11, 2017
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

CACTVS 3.385N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5
OpenEye OEToolkits 2.0.6c1ccn2cc(nc2c1)CN(c3nc(nc(n3)N4CCOCC4)C=N)C5CCCC5

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SMILES CANONICAL

CACTVS 3.385N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5
OpenEye OEToolkits 2.0.6[H]/N=C/c1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C21H26N8O/c22-13-18-24-20(27-9-11-30-12-10-27)26-21(25-18)29(17-5-1-2-6-17)15-16-14-28-8-4-3-7-19(28)23-16/h3-4,7-8,13-14,17,22H,1-2,5-6,9-12,15H2/b22-13+

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InChIKey

InChI 1.03DGSRSTVIVXXYMJ-LPYMAVHISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

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PDB entries

Showing all 1 items

PDB-5maj:
CATHEPSIN L IN COMPLEX WITH 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile

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