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- ChemComp-IE1: 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: IE1
NameName: 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

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Chemical information

Composition
Formula: C20H25N7O2 / Number of atoms: 54 / Formula weight: 395.458 / Formal charge: 0
Others

5se8

Type: non-polymer / PDB classification: HETAIN / Three letter code: IE1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SE8
History
Create componentJan 25, 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(NCCc1nc(nn1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1
CACTVS 3.385CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=O)N4CCC4
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)c2ccccc2)CCNC(=O)C3=C(CNN3C)C(=O)N4CCC4

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SMILES CANONICAL

CACTVS 3.385CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=O)N4CCC4
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)c2ccccc2)CCNC(=O)C3=C(CNN3C)C(=O)N4CCC4

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InChI

InChI 1.03InChI=1S/C20H25N7O2/c1-25-16(23-18(24-25)14-7-4-3-5-8-14)9-10-21-19(28)17-15(13-22-26(17)2)20(29)27-11-6-12-27/h3-5,7-8,22H,6,9-13H2,1-2H3,(H,21,28)

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InChIKey

InChI 1.03DPRAQJYDPXPRLN-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5se8:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(C)c(nc(n1)c2ccccc2)CCNC(c4c(C(N3CCC3)=O)cnn4C)=O, micromolar IC50=0.021263

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