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- ChemComp-JA9: 6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: JA9
NameName: 6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole
Synonyms: Triclabendazole
Commentmedication*YM

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Chemical information

Composition
Formula: C14H9Cl3N2OS / Number of atoms: 30 / Formula weight: 359.658 / Formal charge: 0
Others

7eri

Type: non-polymer / PDB classification: HETAIN / Three letter code: JA9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ERI
History
Create componentMay 7, 2021
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / 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 3.385CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1
OpenEye OEToolkits 2.0.7CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1
OpenEye OEToolkits 2.0.7CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl

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InChI

InChI 1.03InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)

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InChIKey

InChI 1.03NQPDXQQQCQDHHW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7eri:
Crystal structure of V30M-TTR in complex with triclabendazole

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