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- ChemComp-J2L: (4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: J2L
NameName: (4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine

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Chemical information

Composition
Formula: C18H25N7O2S / Number of atoms: 53 / Formula weight: 403.502 / Formal charge: 0
Others

5sh3

Type: non-polymer / PDB classification: HETAIN / Three letter code: J2L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SH3
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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(nc1CCc1cc(c2nc(C)c(C)n2n1)S(C)(=O)=O)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1CCc2cc(c3nc(C)c(C)n3n2)[S](C)(=O)=O)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)S(=O)(=O)C)C

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InChI

InChI 1.03InChI=1S/C18H25N7O2S/c1-12-13(2)25-17(19-12)15(28(4,26)27)11-14(21-25)7-8-16-20-18(22-23(16)3)24-9-5-6-10-24/h11H,5-10H2,1-4H3

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InChIKey

InChI 1.03WXWZEOMYBKHZCL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-8-(methanesulfonyl)-2,3-dimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}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]-8-methylsulfonyl-imidazo[1,2-b]pyridazine

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PDB entries

Showing all 1 items

PDB-5sh3:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn2c1nc(c2C)C)CCc3nc(nn3C)N4CCCC4)[S](C)(=O)=O, micromolar IC50=0.041332

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