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- ChemComp-65A: 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 65A
NameName: 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Synonyms: BRD3937

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Chemical information

Composition
Formula: C20H21N3O2 / Number of atoms: 46 / Formula weight: 335.4 / Formal charge: 0
Others

5hlp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 65A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HLP
History
Create componentJan 26, 2016
Initial releaseMay 25, 2016
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 12.01c3(C)c2c(c1ccccc1OC)c4C(=O)CC(C)(Cc4nc2nn3)C
CACTVS 3.385COc1ccccc1c2c3C(=O)CC(C)(C)Cc3nc4[nH]nc(C)c24
OpenEye OEToolkits 2.0.4Cc1c2c(c3c(nc2[nH]n1)CC(CC3=O)(C)C)c4ccccc4OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1c2c3C(=O)CC(C)(C)Cc3nc4[nH]nc(C)c24
OpenEye OEToolkits 2.0.4Cc1c2c(c3c(nc2[nH]n1)CC(CC3=O)(C)C)c4ccccc4OC

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InChI

InChI 1.03InChI=1S/C20H21N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8H,9-10H2,1-4H3,(H,21,22,23)

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InChIKey

InChI 1.03VDLDHQANIGAJCG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
OpenEye OEToolkits 2.0.44-(2-methoxyphenyl)-3,7,7-trimethyl-6,8-dihydro-1~{H}-pyrazolo[3,4-b]quinolin-5-one

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PDB entries

Showing all 1 items

PDB-5hlp:
X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937

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