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- ChemComp-OWQ: 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWQ
NameName: 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

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Chemical information

Composition
Formula: C20H20N8O / Number of atoms: 49 / Formula weight: 388.426 / Formal charge: 0
Others

6yky

Type: non-polymer / PDB classification: HETAIN / Three letter code: OWQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YKY
History
Create componentApr 6, 2020
Initial releaseSep 23, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1)n2nnc3cnc(N[CH]4CCN(C4)c5ccncc5)nc23
OpenEye OEToolkits 2.0.7COc1ccc(cc1)n2c3c(cnc(n3)NC4CCN(C4)c5ccncc5)nn2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)n2nnc3cnc(N[C@@H]4CCN(C4)c5ccncc5)nc23
OpenEye OEToolkits 2.0.7COc1ccc(cc1)n2c3c(cnc(n3)N[C@@H]4CCN(C4)c5ccncc5)nn2

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InChI

InChI 1.03InChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1

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InChIKey

InChI 1.03GDSSVNNRCKMPPZ-CQSZACIVSA-N

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PDB entries

Showing all 1 items

PDB-6yky:
Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors

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