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EV1 : Summary
Code 
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EV1
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One-letter code 
|
X
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Molecule name 
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1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
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Systematic names 
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Formula 
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C20 H21 N O4
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Formal charge 
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0
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Molecular weight 
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339.385 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O(c1ccc(cc1OC)Cc3nccc2cc(OC)c(OC)cc23)C |
SMILES
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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 |
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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 |
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wwPDB Information |
Atom count 
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46 (25 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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non-polymer
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2009-04-02
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Last modified at 
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2011-06-04
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Status 
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Released
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Obsoleted 
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Not Assigned
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