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- ChemComp-JIV: (4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JIV
NameName: (4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine

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Chemical information

Composition
Formula: C16H21ClN8 / Number of atoms: 46 / Formula weight: 360.845 / Formal charge: 0
Others

5sht

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHT
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Cn1nc(nc1CCc1nc2c(Cl)c(C)nc(C)n2n1)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(c2nc(nn2c(n1)C)CCc3nc(nn3C)N4CCCC4)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(c2nc(nn2c(n1)C)CCc3nc(nn3C)N4CCCC4)Cl

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InChI

InChI 1.03InChI=1S/C16H21ClN8/c1-10-14(17)15-19-12(21-25(15)11(2)18-10)6-7-13-20-16(22-23(13)3)24-8-4-5-9-24/h4-9H2,1-3H3

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InChIKey

InChI 1.03YVAQHEWFJCNZIR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
OpenEye OEToolkits 2.0.78-chloranyl-5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine

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PDB entries

Showing all 1 items

PDB-5sht:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(n1nc(nc1c(c2C)Cl)CCc3nc(nn3C)N4CCCC4)C, micromolar IC50=0.00941

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