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- ChemComp-JM0: N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: JM0
NameName: N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide

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Chemical information

Composition
Formula: C15H19N5O3S / Number of atoms: 43 / Formula weight: 349.408 / Formal charge: 0
Others

5si5

Type: non-polymer / PDB classification: HETAIN / Three letter code: JM0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SI5
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 12.01CS(=O)(=O)Nc1nc2ccc(OC)nc2n2c1c(C)nc2CCC
CACTVS 3.385CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O)(=O)C)C

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SMILES CANONICAL

CACTVS 3.385CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O)(=O)C)C

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InChI

InChI 1.03InChI=1S/C15H19N5O3S/c1-5-6-11-16-9(2)13-14(19-24(4,21)22)17-10-7-8-12(23-3)18-15(10)20(11)13/h7-8H,5-6H2,1-4H3,(H,17,19)

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InChIKey

InChI 1.03WYHTXPAKFZNNJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide
OpenEye OEToolkits 2.0.7~{N}-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,7,9,11-hexaen-7-yl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-5si5:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(nc2c(c1)nc(N[S](C)(=O)=O)c3c(nc(n23)CCC)C)OC, micromolar IC50=0.039264

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