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- ChemComp-JI8: ~{N}4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-methyl-~{N}3-(2-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: JI8
NameName: ~{N}4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-methyl-~{N}3-(2-phenyl-3~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-3,4-dicarboxamide

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Chemical information

Composition
Formula: C22H23N8O3 / Number of atoms: 56 / Formula weight: 447.47 / Formal charge: 0
Others

5shn

Type: non-polymer / PDB classification: HETAIN / Three letter code: JI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHN
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

CACTVS 3.385CN1NCC(=C1C(=O)Nc2cc[n]3CC(=Nc3n2)c4ccccc4)C(=O)NCC5=NCCO5
OpenEye OEToolkits 2.0.7CN1C(=C(CN1)C(=O)NCC2=NCCO2)C(=O)NC3=NC4=[N](CC(=N4)c5ccccc5)C=C3

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SMILES CANONICAL

CACTVS 3.385CN1NCC(=C1C(=O)Nc2cc[n]3CC(=Nc3n2)c4ccccc4)C(=O)NCC5=NCCO5
OpenEye OEToolkits 2.0.7CN1C(=C(CN1)C(=O)NCC2=NCCO2)C(=O)NC3=NC4=[N](CC(=N4)c5ccccc5)C=C3

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InChI

InChI 1.03InChI=1S/C22H23N8O3/c1-29-19(15(11-25-29)20(31)24-12-18-23-8-10-33-18)21(32)27-17-7-9-30-13-16(26-22(30)28-17)14-5-3-2-4-6-14/h2-7,9,25H,8,10-13H2,1H3,(H,24,31)(H,27,28,32)

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InChIKey

InChI 1.03AVVCXVRZOIOIOX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5shn:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(NCc2ncco2)=O)C(Nc4nc3nc(cn3cc4)c5ccccc5)=O, micromolar IC50=0.016936

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