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- ChemComp-4ED: 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 4ED
NameName: 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole

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Chemical information

Composition
Formula: C16H14N2S / Number of atoms: 33 / Formula weight: 266.361 / Formal charge: 0
Others

4yj2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4ED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YJ2
History
Create componentMar 6, 2015
Initial releaseMay 27, 2015
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c1ccncc1\C=C\c3nc2cc(C)c(cc2s3)C
CACTVS 3.385Cc1cc2sc(C=Cc3cccnc3)nc2cc1C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)sc(n2)C=Cc3cccnc3

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SMILES CANONICAL

CACTVS 3.385Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3

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InChI

InChI 1.03InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+

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InChIKey

InChI 1.03RPEVBUFPLMBCTD-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
OpenEye OEToolkits 1.9.25,6-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-1,3-benzothiazole

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PDB entries

Showing all 1 items

PDB-4yj2:
Crystal structure of tubulin bound to MI-181

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