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- ChemComp-A3K: 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: A3K
NameName: 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C15H12N4 / Number of atoms: 31 / Formula weight: 248.283 / Formal charge: 0
Others

5opu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A3K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OPU
History
Create componentAug 10, 2017
Initial releaseOct 25, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23
OpenEye OEToolkits 2.0.6Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23
OpenEye OEToolkits 2.0.6Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N

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InChI

InChI 1.03InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)

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InChIKey

InChI 1.03KWTGXMXCSXFSJX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5opu:
Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor

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