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- ChemComp-I8N: 6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole -

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Basic information

EntryDatabase: PDB chemical components / ID: I8N
NameName: 6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole

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Chemical information

Composition
Formula: C19H21NO3S / Number of atoms: 45 / Formula weight: 343.44 / Formal charge: 0
Others

7z02

Type: non-polymer / PDB classification: HETAIN / Three letter code: I8N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z02
History
Create componentFeb 24, 2022
Initial releaseMar 30, 2022
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)sc(n2)CCc3cc(c(c(c3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)sc(n2)CCc3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.06InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3

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InChIKey

InChI 1.06BIJJBJQMSGHUPX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7z02:
Z-SBTub2M photoswitch bound to tubulin-DARPin D1 complex

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