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- ChemComp-I8R: 2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: I8R
NameName: 2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol

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Chemical information

Composition
Formula: C19H21NO5S / Number of atoms: 47 / Formula weight: 375.439 / Formal charge: 0
Others

7z01

Type: non-polymer / PDB classification: HETAIN / Three letter code: I8R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z01
History
Create componentFeb 24, 2022
Initial releaseMar 30, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O
OpenEye OEToolkits 2.0.7COc1ccc(cc1O)CCc2nc3cc(c(c(c3s2)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O
OpenEye OEToolkits 2.0.7COc1ccc(cc1O)CCc2nc3cc(c(c(c3s2)OC)OC)OC

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InChI

InChI 1.06InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3

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InChIKey

InChI 1.06AGSIMEHHCHGERU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7z01:
Z-SBTubA4 photoswitch bound to tubulin-DARPin D1 complex

PDB-8cla:
Z-SBTubA4 photoswitch bound to tubulin-DARPin D1 complex

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