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- ChemComp-EV1: 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: EV1
NameName: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline / Synonyms: Papaverine
Commentalkaloid*YM

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Chemical information

Composition
Formula: C20H21NO4 / Number of atoms: 46 / Formula weight: 339.385 / Formal charge: 0
Others

2wey

Type: non-polymer / PDB classification: HETAIN / Three letter code: EV1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WEY
History
Create componentApr 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsOct 26, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
CACTVS 3.352COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC

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SMILES CANONICAL

CACTVS 3.352COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
OpenEye OEToolkits 1.6.1COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC

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InChI

InChI 1.03InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

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InChIKey

InChI 1.03XQYZDYMELSJDRZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline
OpenEye OEToolkits 1.6.11-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline

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PDB entries

Showing all 6 items

PDB-2wey:
Human PDE-papaverine complex obtained by ligand soaking of cross- linked protein crystals

PDB-3iak:
Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.

PDB-7dls:
Cytochrome P450 (CYP105D18) complex with papaverine

PDB-7n53:
Complex structure of PAP4 with papaverine

PDB-7uqm:
Pathogenesis related 10-10 papaverine complex

PDB-8vo3:
Pathogenesis related 10-10 C59S mutant papaverine complex

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