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- ChemComp-IWK: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: IWK
NameName: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C18H21N9O3 / Number of atoms: 51 / Formula weight: 411.418 / Formal charge: 0
Others

5sgc

Type: non-polymer / PDB classification: HETAIN / Three letter code: IWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGC
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(nn2cn1)N1CCOCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C18H21N9O3/c1-24-15(12(10-20-24)17(29)25-3-2-4-25)16(28)21-13-9-14-22-18(23-27(14)11-19-13)26-5-7-30-8-6-26/h9-11H,2-8H2,1H3,(H,21,28)

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InChIKey

InChI 1.03ULXMRVJZCZWQMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.74-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sgc:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n3cn1c(nc(n1)N2CCOCC2)cc3NC(c4c(cnn4C)C(N5CCC5)=O)=O, micromolar IC50=0.004831

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