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- ChemComp-RO0: 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPE... -

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Basic information

EntryDatabase: PDB chemical components / ID: RO0
NameName: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline
Synonyms: ISOQUINOLINE DERIVATIVE PA-082

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Chemical information

Composition
Formula: C33H38N2O5 / Number of atoms: 78 / Formula weight: 542.665 / Formal charge: 0
Others

2fvj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RO0 / Model coordinates PDB-ID: 2FVJ
History
Create componentFeb 3, 2006
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(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C
CACTVS 3.341COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
OpenEye OEToolkits 1.5.0COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
OpenEye OEToolkits 1.5.0COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC

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InChI

InChI 1.03InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3

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InChIKey

InChI 1.03DJEGOJNHRNRMHS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline
OpenEye OEToolkits 1.5.01-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline

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PDB entries

Showing all 1 items

PDB-2fvj:
A novel anti-adipogenic partial agonist of peroxisome proliferator-activated receptor-gamma (PPARG) recruits pparg-coactivator-1 alpha (PGC1A) but potentiates insulin signaling in vitro

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