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- ChemComp-A65: [3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: A65
NameName: [3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol

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Chemical information

Composition
Formula: C6H9NOS3 / Number of atoms: 20 / Formula weight: 207.337 / Formal charge: 0
Others

5orv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ORV
History
Create componentAug 16, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / ChEBI / ChEMBL / PubChem / 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

CACTVS 3.385CSc1snc(SC)c1CO
OpenEye OEToolkits 2.0.6CSc1c(c(sn1)SC)CO

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SMILES CANONICAL

CACTVS 3.385CSc1snc(SC)c1CO
OpenEye OEToolkits 2.0.6CSc1c(c(sn1)SC)CO

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InChI

InChI 1.03InChI=1S/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3

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InChIKey

InChI 1.03SIFVTEYXNRZCMI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol

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PDB entries

Showing all 1 items

PDB-5orv:
Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment

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