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- ChemComp-IZH: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZH
NameName: (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)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: C17H21F3N8 / Number of atoms: 49 / Formula weight: 394.397 / Formal charge: 0
Others

5sgx

Type: non-polymer / PDB classification: HETAIN / Three letter code: IZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGX
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 12.01FC(F)(F)C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)n1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[CH]4C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C17H21F3N8/c1-10-9-21-11(2)28-15(10)22-13(24-28)6-7-14-23-16(25-26(14)3)27-8-4-5-12(27)17(18,19)20/h9,12H,4-8H2,1-3H3

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InChIKey

InChI 1.03IYOBWTXUXXCLEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine
OpenEye OEToolkits 2.0.75,8-dimethyl-2-[2-[2-methyl-5-[(2~{R})-2-(trifluoromethyl)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-5sgx:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(ncc(C)c2n3)C)C)CCC[C@@H]4C(F)(F)F, micromolar IC50=0.027384

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