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- ChemComp-X4D: 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: X4D
NameName: 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine

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Chemical information

Composition
Formula: C22H19N5 / Number of atoms: 46 / Formula weight: 353.42 / Formal charge: 0
Others

3ws9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WS9
History
Create componentMar 13, 2014
Initial releaseJun 4, 2014
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

ACDLabs 12.01n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
CACTVS 3.385Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c5ccccc5
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4nccc5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c5ccccc5
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4nccc5

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InChI

InChI 1.03InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3

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InChIKey

InChI 1.03UVMQXAHTUGJOHF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
OpenEye OEToolkits 1.7.67-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine

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PDB entries

Showing all 1 items

PDB-3ws9:
Crystal structure of PDE10A in complex with a benzimdazole inhibitor

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