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- ChemComp-09H: 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 09H
NameName: 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C22H22N4O2S / Number of atoms: 51 / Formula weight: 406.501 / Formal charge: 0
Others

3u9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 09H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U9N
History
Create componentNov 1, 2011
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 12.01O=C(c1nc(sc1)c3cc2c(OCC2)cc3)Nc5ccccc5N4CCNCC4
CACTVS 3.370O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)c4ccc5OCCc5c4
OpenEye OEToolkits 1.7.2c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO4)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.370O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)c4ccc5OCCc5c4
OpenEye OEToolkits 1.7.2c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO4)N5CCNCC5

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InChI

InChI 1.03InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)

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InChIKey

InChI 1.03WRGSHXQBWJUKQD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 1.7.22-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3u9n:
X-ray crystal structure of compound 1 bound to human CHK1 kinase domain

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