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- ChemComp-1AK: 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AK
NameName: 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile

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Chemical information

Composition
Formula: C25H16ClN7O3S / Number of atoms: 53 / Formula weight: 529.958 / Formal charge: 0
Others

4hyf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HYF
History
Create componentNov 15, 2012
Initial releaseMar 20, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / SureChEMBL / 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 12.01O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c5ccc(C#N)cc5)C
CACTVS 3.370C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc(o4)c5ccc(cc5)C#N

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N

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InChI

InChI 1.03InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+

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InChIKey

InChI 1.03HIWVLHPKZNBSBE-OUKQBFOZSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile
OpenEye OEToolkits 1.7.64-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonylpyridin-2-yl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4hyf:
Structural basis and SAR for OD 270, a lead stage 1,2,4-triazole based specific Tankyrase1/2 inhibitor

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