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- ChemComp-JKD: (4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: JKD
NameName: (4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine

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Chemical information

Composition
Formula: C24H34N12 / Number of atoms: 70 / Formula weight: 490.607 / Formal charge: 0
Others

5si0

Type: non-polymer / PDB classification: HETAIN / Three letter code: JKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SI0
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 12.01Cn1nc(CCc2nc3cc(C)nc(CCc4nc(N5CCCC5)n(C)n4)n3n2)nc1N1CCCC1
CACTVS 3.385Cn1nc(CCc2nn3c(CCc4nn(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6
OpenEye OEToolkits 2.0.7Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)CCc5nc(n(n5)C)N6CCCC6

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SMILES CANONICAL

CACTVS 3.385Cn1nc(CCc2nn3c(CCc4nn(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6
OpenEye OEToolkits 2.0.7Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)CCc5nc(n(n5)C)N6CCCC6

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InChI

InChI 1.03InChI=1S/C24H34N12/c1-17-16-22-26-18(8-9-19-27-23(32(2)29-19)34-12-4-5-13-34)31-36(22)21(25-17)11-10-20-28-24(33(3)30-20)35-14-6-7-15-35/h16H,4-15H2,1-3H3

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InChIKey

InChI 1.03FIEXXJRFFPIQCD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
OpenEye OEToolkits 2.0.77-methyl-2,5-bis[2-(1-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-5si0:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n4c(n1c(nc(n1)CCc2nn(c(n2)N3CCCC3)C)cc4C)CCc5nn(c(n5)N6CCCC6)C, micromolar IC50=0.047938

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