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- ChemComp-JSM: N~4~,1-dimethyl-N~4~-[2-(methylamino)ethyl]-N~5~-[(4R)-2-phenylim... -

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Basic information

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

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Chemical information

Composition
Formula: C23H25N7O2 / Number of atoms: 57 / Formula weight: 431.49 / Formal charge: 0
Others

5sis

Type: non-polymer / PDB classification: HETAIN / Three letter code: JSM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIS
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)CCNC
CACTVS 3.385CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7CNCCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4
OpenEye OEToolkits 2.0.7CNCCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C23H25N7O2/c1-24-10-12-28(2)23(32)18-14-25-29(3)21(18)22(31)26-17-9-11-30-15-19(27-20(30)13-17)16-7-5-4-6-8-16/h4-9,11,13-15,24H,10,12H2,1-3H3,(H,26,31)

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InChIKey

InChI 1.03DRIMVSLLPGICRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~,1-dimethyl-N~4~-[2-(methylamino)ethyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}4,2-dimethyl-~{N}4-[2-(methylamino)ethyl]-~{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-5sis:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(n(nc1)C)C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)C(=O)N(C)CCNC, micromolar IC50=0.002096

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