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- ChemComp-VUP: 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: VUP
NameName: 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine

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Chemical information

Composition
Formula: C11H12N6O / Number of atoms: 30 / Formula weight: 244.253 / Formal charge: 0
Others

4c38

Type: non-polymer / PDB classification: HETAIN / Three letter code: VUP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C38
History
Create componentAug 21, 2013
Other modificationAug 23, 2013
Initial releaseOct 9, 2013
Modify descriptorSep 5, 2014
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 12.01n1onc(N)c1c2nc3c(n2CC)cc(nc3)C
CACTVS 3.385CCn1c2cc(C)ncc2nc1c3nonc3N
OpenEye OEToolkits 1.9.2CCn1c2cc(ncc2nc1c3c(non3)N)C

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SMILES CANONICAL

CACTVS 3.385CCn1c2cc(C)ncc2nc1c3nonc3N
OpenEye OEToolkits 1.9.2CCn1c2cc(ncc2nc1c3c(non3)N)C

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InChI

InChI 1.03InChI=1S/C11H12N6O/c1-3-17-8-4-6(2)13-5-7(8)14-11(17)9-10(12)16-18-15-9/h4-5H,3H2,1-2H3,(H2,12,16)

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InChIKey

InChI 1.03QHFQFSACHXZZDN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(1-ethyl-6-methyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
OpenEye OEToolkits 1.9.24-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine

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PDB entries

Showing all 1 items

PDB-4c38:
PKA-S6K1 Chimera with compound 21e (CCT239066) bound

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