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- ChemComp-IAI: 1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: IAI
NameName: 1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C22H18N8O3 / Number of atoms: 51 / Formula weight: 442.43 / Formal charge: 0
Others

5sdv

Type: non-polymer / PDB classification: HETAIN / Three letter code: IAI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SDV
History
Create componentJan 25, 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(NCc1cocn1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
CACTVS 3.385Cn1ncc(C(=O)NCc2cocn2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCc2cocn2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)NCc2cocn2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCc2cocn2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

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InChI

InChI 1.03InChI=1S/C22H18N8O3/c1-29-19(16(10-25-29)20(31)23-9-15-12-33-13-24-15)21(32)27-18-7-8-30-11-17(26-22(30)28-18)14-5-3-2-4-6-14/h2-8,10-13H,9H2,1H3,(H,23,31)(H,26,27,28,32)

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InChIKey

InChI 1.03ATSLUDRNNDRNGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.72-methyl-~{N}4-(1,3-oxazol-4-ylmethyl)-~{N}3-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sdv:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(C(=O)NCc1cocn1)cnn2C)C(=O)Nc4nc3nc(cn3cc4)c5ccccc5, micromolar IC50=0.001258

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