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- ChemComp-JPF: 6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: JPF
NameName: 6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine

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Chemical information

Composition
Formula: C21H21N7S / Number of atoms: 50 / Formula weight: 403.503 / Formal charge: 0
Others

5sih

Type: non-polymer / PDB classification: HETAIN / Three letter code: JPF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIH
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 12.01Cc1cc(ccc1)Sc1nc(nc2[NH]cnc12)N1CCN(CC1)c1ccccn1
CACTVS 3.385Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)Sc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)Sc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5

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InChI

InChI 1.03InChI=1S/C21H21N7S/c1-15-5-4-6-16(13-15)29-20-18-19(24-14-23-18)25-21(26-20)28-11-9-27(10-12-28)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25,26)

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InChIKey

InChI 1.03PIOPFGAPEWSFOW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
OpenEye OEToolkits 2.0.76-(3-methylphenyl)sulfanyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9~{H}-purine

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PDB entries

Showing all 1 items

PDB-5sih:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(nc1[nH]cnc1c2Sc3cc(ccc3)C)N5CCN(c4ncccc4)CC5, micromolar IC50=0.042

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