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- ChemComp-JRL: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: JRL
NameName: 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-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

5sip

Type: non-polymer / PDB classification: HETAIN / Three letter code: JRL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIP
History
Create componentFeb 1, 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)Nc1ccn2cc(nc2n1)c1ccccc1)N1CCC1
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

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InChI

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

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InChIKey

InChI 1.03WIFHDHBCCRURLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sip:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(n(nc1)C)C(=O)Nc3nc2nc(cn2cc3)c4ccccc4)C(N5CCC5)=O, micromolar IC50=0.0027158

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