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- ChemComp-IYD: N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: IYD
NameName: N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C23H24N6O3 / Number of atoms: 56 / Formula weight: 432.475 / Formal charge: 0
Others

5sgp

Type: non-polymer / PDB classification: HETAIN / Three letter code: IYD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SGP
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)CCOC
CACTVS 3.385COCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)CCOC)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)CCOC)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4

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InChI

InChI 1.03InChI=1S/C23H24N6O3/c1-27(11-12-32-3)23(31)18-14-24-28(2)21(18)22(30)25-17-9-10-29-15-19(26-20(29)13-17)16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3,(H,25,30)

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InChIKey

InChI 1.03OOXXGQHVVGMCGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}4-(2-methoxyethyl)-~{N}4,2-dimethyl-~{N}3-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sgp:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2cc1nc(cn1cc2)c3ccccc3)=O)n(nc4)C)C(=O)N(C)CCOC, micromolar IC50=0.022639

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