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- ChemComp-20A: 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 20A
NameName: 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Synonyms: N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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Chemical information

Composition
Formula: C21H25N5O2 / Number of atoms: 53 / Formula weight: 379.456 / Formal charge: 0
Others

3d3p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D3P
History
Create componentMay 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(NCc1ccccc1)c2c(c3c(nc2)n(nc3)CC)NC4CCOCC4
CACTVS 3.341CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
OpenEye OEToolkits 1.5.0CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4

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SMILES CANONICAL

CACTVS 3.341CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4
OpenEye OEToolkits 1.5.0CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4

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InChI

InChI 1.03InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)

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InChIKey

InChI 1.03QZGJNFBMYYEFGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits 1.5.01-ethyl-4-(oxan-4-ylamino)-N-(phenylmethyl)pyrazolo[4,5-e]pyridine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3d3p:
Crystal structure of PDE4B catalytic domain in complex with a pyrazolopyridine inhibitor

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