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- ChemComp-IE7: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: IE7
NameName: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C21H19N7O2 / Number of atoms: 49 / Formula weight: 401.421 / Formal charge: 0
Others

5se7

Type: non-polymer / PDB classification: HETAIN / Three letter code: IE7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SE7
History
Create componentJan 25, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C21H19N7O2/c1-26-18(16(13-22-26)21(30)27-9-5-10-27)20(29)23-15-8-11-28-17(12-15)24-19(25-28)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,29)

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InChIKey

InChI 1.03REXMTIADIGLPDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5se7:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc4cc3nc(nn3cc4)c5ccccc5)=O)C, micromolar IC50=0.00054035

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