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- ChemComp-IJA: 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(... -

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Basic information

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

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Chemical information

Composition
Formula: C22H19N9O2 / Number of atoms: 52 / Formula weight: 441.445 / Formal charge: 0
Others

5sf3

Type: non-polymer / PDB classification: HETAIN / Three letter code: IJA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SF3
History
Create componentJan 26, 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 12.01O=C(NCc1cc[NH]n1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
CACTVS 3.385Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

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InChI

InChI 1.03InChI=1S/C22H19N9O2/c1-30-19(16(12-25-30)20(32)23-11-15-7-9-24-29-15)21(33)27-18-8-10-31-13-17(26-22(31)28-18)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,32)(H,24,29)(H,26,27,28,33)

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InChIKey

InChI 1.03DQNZQJQHFIIAND-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sf3:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)C(NCc2ccn[nH]2)=O)C(Nc4nc3nc(cn3cc4)c5ccccc5)=O, micromolar IC50=0.0025705

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