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- ChemComp-JLI: 1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: JLI
NameName: 1-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C18H14N6O3 / Number of atoms: 41 / Formula weight: 362.342 / Formal charge: 0
Others

5si3

Type: non-polymer / PDB classification: HETAIN / Three letter code: JLI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SI3
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01OC(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
CACTVS 3.385Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(O)=O)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)O)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4

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InChI

InChI 1.03InChI=1S/C18H14N6O3/c1-23-15(12(9-19-23)17(26)27)16(25)21-14-7-8-24-10-13(20-18(24)22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,26,27)(H,20,21,22,25)

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InChIKey

InChI 1.03KHJRVZTUYGBHAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-5-{[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]carbamoyl}-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits 2.0.71-methyl-5-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5si3:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2nc1nc(cn1cc2)c3ccccc3)=O)n(nc4)C)C(N5CC(C5)O)=O, micromolar IC50=0.03203425

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