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- ChemComp-YI5: 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE... -

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Basic information

EntryDatabase: PDB chemical components / ID: YI5
NameName: 4-chloro-6-[5-(3,4-dimethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol

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Chemical information

Composition
Formula: C16H13ClN2O4S / Number of atoms: 37 / Formula weight: 364.803 / Formal charge: 0
Others

2yi5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YI5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YI5
History
Create componentMay 10, 2011
Other modificationMay 11, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 3.352COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl

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SMILES CANONICAL

CACTVS 3.352COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)c2c(nns2)c3cc(c(cc3O)O)Cl

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InChI

InChI 1.03InChI=1S/C16H13ClN2O4S/c1-22-13-4-3-8(5-14(13)23-2)16-15(18-19-24-16)9-6-10(17)12(21)7-11(9)20/h3-7,20-21H,1-2H3

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InChIKey

InChI 1.03UTWGFIMJBOZKAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-chloro-6-[5-(3,4-dimethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-2yi5:
Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors.

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