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- ChemComp-JO6: (4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: JO6
NameName: (4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine

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Chemical information

Composition
Formula: C16H11Cl3N4S / Number of atoms: 35 / Formula weight: 397.709 / Formal charge: 0
Others

5sid

Type: non-polymer / PDB classification: HETAIN / Three letter code: JO6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SID
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc1cc(Cl)c(C)n2nc(nc12)CCc1nc2cc(Cl)ccc2s1
CACTVS 3.385Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H11Cl3N4S/c1-8-10(18)7-11(19)16-21-14(22-23(8)16)4-5-15-20-12-6-9(17)2-3-13(12)24-15/h2-3,6-7H,4-5H2,1H3

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InChIKey

InChI 1.03CRLLFUHLFGZCBQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6,8-dichloro-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
OpenEye OEToolkits 2.0.72-[2-[6,8-bis(chloranyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl]-5-chloranyl-1,3-benzothiazole

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PDB entries

Showing all 1 items

PDB-5sid:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2c(Cl)c1nc(nn1c(c2Cl)C)CCc4nc3cc(ccc3s4)Cl, micromolar IC50=0.010696

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