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- ChemComp-FKB: (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: FKB
NameName: (2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide

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Chemical information

Composition
Formula: C14H19N9O / Number of atoms: 43 / Formula weight: 329.36 / Formal charge: 0
Others

6h0u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H0U
History
Create componentJul 16, 2018
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385NC(=O)[CH](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N
OpenEye OEToolkits 2.0.6C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)CC(C#N)C(=O)N)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@H](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N
OpenEye OEToolkits 2.0.6C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)C[C@H](C#N)C(=O)N)N

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InChI

InChI 1.03InChI=1S/C14H19N9O/c15-7-8(11(16)24)6-10-19-14-21-13(20-12(17)23(14)22-10)18-9-4-2-1-3-5-9/h8-9H,1-6H2,(H2,16,24)(H3,17,18,19,20,21,22)/t8-/m1/s1

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InChIKey

InChI 1.03PQPBZNWOHODPRV-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-6h0u:
Glycogen synthase kinase-3 beta (GSK3) complex with a covalent [1,2,4]triazolo[1,5-a][1,3,5]triazine inhibitor

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