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- ChemComp-J0O: 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: J0O
NameName: 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C20H22N6O3S / Number of atoms: 52 / Formula weight: 426.492 / Formal charge: 0
Others

5sh2

Type: non-polymer / PDB classification: HETAIN / Three letter code: J0O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SH2
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(nc4c3)N5CCOCC5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)nc(s4)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(nc4c3)N5CCOCC5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)nc(s4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27)

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InChIKey

InChI 1.03KINFQXODKGZLHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sh2:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(c1c(cnn1C)C(N2CCC2)=O)(=O)Nc3cc4c(cc3)sc(n4)N5CCOCC5, micromolar IC50=0.001856

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