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- ChemComp-LKB: ~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKB
NameName: ~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C20H13N5O / Number of atoms: 39 / Formula weight: 339.35 / Formal charge: 0
Others

5l4q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LKB / Model coordinates PDB-ID: 5L4Q
History
Create componentMay 26, 2016
Initial releaseJun 8, 2016
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 3.385O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4
OpenEye OEToolkits 2.0.5c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4
OpenEye OEToolkits 2.0.5c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N

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InChI

InChI 1.03InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03JTSLALYXYSRPGW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5l4q:
Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor)

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