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- ChemComp-IOU: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IOU
NameName: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine

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Chemical information

Composition
Formula: C17H24N8 / Number of atoms: 49 / Formula weight: 340.426 / Formal charge: 0
Others

5sfs

Type: non-polymer / PDB classification: HETAIN / Three letter code: IOU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFS
History
Create componentJan 26, 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(C)ncc(C)n2n1)N1CC(C)CC1
CACTVS 3.385C[CH]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C)C

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InChI

InChI 1.03InChI=1S/C17H24N8/c1-11-7-8-24(10-11)17-20-15(23(4)22-17)6-5-14-19-16-13(3)18-9-12(2)25(16)21-14/h9,11H,5-8,10H2,1-4H3

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InChIKey

InChI 1.03ODLMWWMAGVZRPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits 2.0.75,8-dimethyl-2-[2-[2-methyl-5-[(3~{S})-3-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine

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PDB entries

Showing all 1 items

PDB-5sfs:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(C)c1nc(nn1c(c2)C)CCc3nc(nn3C)N4CC[C@@H](C4)C, micromolar IC50=0.012855

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