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- ChemComp-J2Y: N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: J2Y
NameName: N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide

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Chemical information

Composition
Formula: C20H17N5O2 / Number of atoms: 44 / Formula weight: 359.381 / Formal charge: 0
Others

5qim

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J2Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QIM
History
Create componentAug 6, 2018
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc4OC
CACTVS 3.385COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC

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InChI

InChI 1.03InChI=1S/C20H17N5O2/c1-12(26)24-17-10-13(7-9-21-17)19-18(15-6-5-14(27-2)11-23-15)20-16(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)

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InChIKey

InChI 1.03VRPRBQAJAQCSCW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits 2.0.6~{N}-[4-[3-(5-methoxypyridin-2-yl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5qim:
TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(5-METHOXYPYRIDIN-2-YL)-1H-PYRROLO[3,2-B] PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE

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