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- ChemComp-JIY: 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JIY
NameName: 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole

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Chemical information

Composition
Formula: C18H20N4OS / Number of atoms: 44 / Formula weight: 340.443 / Formal charge: 0
Others

5shu

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHU
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(OC)c(C)cnc1CSc1nc2cc3NCCc3cc2[NH]1
CACTVS 3.385COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4

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SMILES CANONICAL

CACTVS 3.385COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4

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InChI

InChI 1.03InChI=1S/C18H20N4OS/c1-10-8-20-16(11(2)17(10)23-3)9-24-18-21-14-6-12-4-5-19-13(12)7-15(14)22-18/h6-8,19H,4-5,9H2,1-3H3,(H,21,22)

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InChIKey

InChI 1.03WJZVXHZGDYMISX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole
OpenEye OEToolkits 2.0.72-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-1,5,6,7-tetrahydropyrrolo[2,3-f]benzimidazole

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PDB entries

Showing all 1 items

PDB-5shu:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc2c(c1)CCN2)[nH]c(n3)SCc4ncc(c(c4C)OC)C, micromolar IC50=0.2659405

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