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- ChemComp-6QM: 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QM
NameName: 4-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]-6-ethylbenzene-1,3-diol

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Chemical information

Composition
Formula: C18H18N2O3S / Number of atoms: 42 / Formula weight: 342.412 / Formal charge: 0
Others

2yi6

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6QM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YI6
History
Create componentMay 10, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01n1nsc(c1c2c(O)cc(O)c(c2)CC)c3ccc(OCC)cc3
CACTVS 3.370CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O
OpenEye OEToolkits 1.7.2CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC

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SMILES CANONICAL

CACTVS 3.370CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O
OpenEye OEToolkits 1.7.2CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC

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InChI

InChI 1.03InChI=1S/C18H18N2O3S/c1-3-11-9-14(16(22)10-15(11)21)17-18(24-20-19-17)12-5-7-13(8-6-12)23-4-2/h5-10,21-22H,3-4H2,1-2H3

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InChIKey

InChI 1.03DUXCVYIPXRRATG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]-6-ethylbenzene-1,3-diol
OpenEye OEToolkits 1.7.24-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]-6-ethyl-benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-2yi6:
Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors.

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