Chemical Components in the PDB

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EV1 : Summary

Code

EV1

One-letter code

X

Molecule name

1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline
OpenEye OEToolkits 1.6.1 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline

Formula

C20 H21 N O4

Formal charge

0

Molecular weight

339.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C
SMILES CACTVS 3.352 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
SMILES OpenEye OEToolkits 1.6.1 COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC
Canonical SMILES CACTVS 3.352 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
Canonical SMILES OpenEye OEToolkits 1.6.1 COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC

IUPAC InChI

InChI=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

IUPAC InChI key

XQYZDYMELSJDRZ-UHFFFAOYSA-N
EV1

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned