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- ChemComp-K7O: (4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K7O
NameName: (4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine

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Chemical information

Composition
Formula: C18H17Cl2N5 / Number of atoms: 42 / Formula weight: 374.267 / Formal charge: 0
Others

5sjn

Type: non-polymer / PDB classification: HETAIN / Three letter code: K7O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJN
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
Modify formulaMay 11, 2023
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 12.01Cc1ccc2nc([NH]c2c1C)CCc1nc2c(Cl)cc(Cl)c(C)n2n1
CACTVS 3.385Cc1ccc2nc(CCc3nn4c(C)c(Cl)cc(Cl)c4n3)[nH]c2c1C
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(cc(c(n4n3)C)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2nc(CCc3nn4c(C)c(Cl)cc(Cl)c4n3)[nH]c2c1C
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(cc(c(n4n3)C)Cl)Cl

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InChI

InChI 1.06InChI=1S/C18H17Cl2N5/c1-9-4-5-14-17(10(9)2)22-15(21-14)6-7-16-23-18-13(20)8-12(19)11(3)25(18)24-16/h4-5,8H,6-7H2,1-3H3,(H,21,22)

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InChIKey

InChI 1.06BUQSBPCTFGCKNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
OpenEye OEToolkits 2.0.76,8-bis(chloranyl)-2-[2-(6,7-dimethyl-1~{H}-benzimidazol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridine

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PDB entries

Showing all 1 items

PDB-5sjn:
Crystal Structure of human phosphodiesterase 10 in complex with 6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridine

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