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- ChemComp-EYV: (1,3-benzothiazol-2-yl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EYV
NameName: (1,3-benzothiazol-2-yl)acetic acid

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Chemical information

Composition
Formula: C9H7NO2S / Number of atoms: 20 / Formula weight: 193.222 / Formal charge: 0
Others

6ce8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EYV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CE8
History
Create componentFeb 12, 2018
Initial releaseFeb 28, 2018
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 12.01C(C(O)=O)c2sc1c(cccc1)n2
CACTVS 3.385OC(=O)Cc1sc2ccccc2n1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(s2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1sc2ccccc2n1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(s2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)

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InChIKey

InChI 1.03ZOAYQTSFMDZTQA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1,3-benzothiazol-2-yl)acetic acid
OpenEye OEToolkits 2.0.62-(1,3-benzothiazol-2-yl)ethanoic acid

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PDB entries

Showing all 1 items

PDB-6ce8:
Crystal structure of fragment 2-(Benzo[d]thiazol-2-yl)acetic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain

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