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- ChemComp-IX2: 2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: IX2
NameName: 2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole

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Chemical information

Composition
Formula: C17H16ClN3OS / Number of atoms: 39 / Formula weight: 345.846 / Formal charge: 0
Others

5sgg

Type: non-polymer / PDB classification: HETAIN / Three letter code: IX2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGG
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1
CACTVS 3.385Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4

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SMILES CANONICAL

CACTVS 3.385Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)OCC4

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InChI

InChI 1.03InChI=1S/C17H16ClN3OS/c1-9-7-19-14(10(2)16(9)18)8-23-17-20-12-5-11-3-4-22-15(11)6-13(12)21-17/h5-7H,3-4,8H2,1-2H3,(H,20,21)

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InChIKey

InChI 1.03ODAHTCFMDSLFIH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole
OpenEye OEToolkits 2.0.72-[(4-chloranyl-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-6,7-dihydro-1~{H}-furo[2,3-f]benzimidazole

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PDB entries

Showing all 1 items

PDB-5sgg:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12cc4c(cc1[nH]c(n2)SCc3c(C)c(c(cn3)C)Cl)OCC4, micromolar IC50=0.359161

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