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- ChemComp-IY6: (4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: IY6
NameName: (4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine

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Chemical information

Composition
Formula: C18H22F3N7 / Number of atoms: 50 / Formula weight: 393.409 / Formal charge: 0
Others

5sgn

Type: non-polymer / PDB classification: HETAIN / Three letter code: IY6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGN
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(nc1CCc1nn2c(C)c(C)nc2cc1C(F)(F)F)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C18H22F3N7/c1-11-12(2)28-16(22-11)10-13(18(19,20)21)14(24-28)6-7-15-23-17(25-26(15)3)27-8-4-5-9-27/h10H,4-9H2,1-3H3

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InChIKey

InChI 1.03IFBCUVHYMWKUTJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-7-(trifluoromethyl)imidazo[1,2-b]pyridazine
OpenEye OEToolkits 2.0.72,3-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)imidazo[1,2-b]pyridazine

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PDB entries

Showing all 1 items

PDB-5sgn:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nc(nc1CCc3nn2c(nc(c2C)C)c(c3)C(F)(F)F)N4CCCC4)C, micromolar IC50=0.164550

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