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- ChemComp-YI0: 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: YI0
NameName: 4-chloro-6-[5-(4-methoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol

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Chemical information

Composition
Formula: C15H11ClN2O3S / Number of atoms: 33 / Formula weight: 334.777 / Formal charge: 0
Others

2yi0

Type: non-polymer / PDB classification: HETAIN / Three letter code: YI0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YI0
History
Create componentMay 10, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / 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

ACDLabs 12.01Clc3c(O)cc(O)c(c1nnsc1c2ccc(OC)cc2)c3
CACTVS 3.370COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.2COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.2COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl

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InChI

InChI 1.03InChI=1S/C15H11ClN2O3S/c1-21-9-4-2-8(3-5-9)15-14(17-18-22-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3

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InChIKey

InChI 1.03FHKZHOZHULTQJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-6-[5-(4-methoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.24-chloranyl-6-[5-(4-methoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-2yi0:
Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors.

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