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- ChemComp-XKG: (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: XKG
NameName: (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
Synonyms: Trequinsin

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Chemical information

Composition
Formula: C24H27N3O3 / Number of atoms: 57 / Formula weight: 405.489 / Formal charge: 0
Others

7l28

Type: non-polymer / PDB classification: HETAIN / Three letter code: XKG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L28
History
Create componentDec 17, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 16, 2021
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 12.01Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C
CACTVS 3.385COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C

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InChI

InChI 1.03InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+

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InChIKey

InChI 1.03MCMSJVMUSBZUCN-YYDJUVGSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
OpenEye OEToolkits 2.0.7(2~{E})-9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

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PDB entries

Showing all 1 items

PDB-7l28:
Crystal structure of the catalytic domain of human PDE3A bound to Trequinsin

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