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- ChemComp-EXG: 1-benzyl-1H-imidazo[4,5-b]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: EXG
NameName: 1-benzyl-1H-imidazo[4,5-b]pyridine

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Chemical information

Composition
Formula: C13H11N3 / Number of atoms: 27 / Formula weight: 209.247 / Formal charge: 0
Others

6ccl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EXG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CCL
History
Create componentFeb 8, 2018
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01c1(ccccc1)Cn3c2cccnc2nc3
CACTVS 3.385C(n1cnc2ncccc12)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2cnc3c2cccn3

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SMILES CANONICAL

CACTVS 3.385C(n1cnc2ncccc12)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2cnc3c2cccn3

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InChI

InChI 1.03InChI=1S/C13H11N3/c1-2-5-11(6-3-1)9-16-10-15-13-12(16)7-4-8-14-13/h1-8,10H,9H2

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InChIKey

InChI 1.03AHFFRONGQSRICB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzyl-1H-imidazo[4,5-b]pyridine
OpenEye OEToolkits 2.0.61-(phenylmethyl)imidazo[4,5-b]pyridine

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PDB entries

Showing all 1 items

PDB-6ccl:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine

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