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- ChemComp-ILN: 1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[1,2,4]triazol... -

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Basic information

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

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Chemical information

Composition
Formula: C21H20N8O3 / Number of atoms: 52 / Formula weight: 432.435 / Formal charge: 0
Others

5sfm

Type: non-polymer / PDB classification: HETAIN / Three letter code: ILN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFM
History
Create componentJan 26, 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 12.01O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)c1ccccc1)N1CCOCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(nn4cn3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(nn4cn3)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(nn4cn3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(nn4cn3)c5ccccc5

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InChI

InChI 1.03InChI=1S/C21H20N8O3/c1-27-18(15(12-23-27)21(31)28-7-9-32-10-8-28)20(30)24-16-11-17-25-19(26-29(17)13-22-16)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,24,30)

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InChIKey

InChI 1.03PWLNXLRJJMPAHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.72-methyl-4-morpholin-4-ylcarbonyl-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sfm:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n3cn1c(nc(n1)c2ccccc2)cc3NC(=O)c5c(C(=O)N4CCOCC4)cnn5C, micromolar IC50=0.0012349

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