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- ChemComp-499: 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 499
NameName: 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine

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Chemical information

Composition
Formula: C17H12N6O / Number of atoms: 36 / Formula weight: 316.317 / Formal charge: 0
Others

4y85

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 499 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y85
History
Create componentFeb 16, 2015
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01n1nc(oc1c4cnc5ncc(c3c2ccccc2nc3)cc45)N
CACTVS 3.385Nc1oc(nn1)c2c[nH]c3ncc(cc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)c3cc4c(c[nH]c4nc3)c5nnc(o5)N

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SMILES CANONICAL

CACTVS 3.385Nc1oc(nn1)c2c[nH]c3ncc(cc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)c3cc4c(c[nH]c4nc3)c5nnc(o5)N

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InChI

InChI 1.03InChI=1S/C17H12N6O/c18-17-23-22-16(24-17)13-8-21-15-11(13)5-9(6-20-15)12-7-19-14-4-2-1-3-10(12)14/h1-8,19H,(H2,18,23)(H,20,21)

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InChIKey

InChI 1.03UQPVGCWCXPFUTD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits 1.9.25-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-4y85:
Crystal structure of COT kinase domain in complex with 5-(5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine

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