|
EV1 : Summary
Code
|
EV1
|
One-letter code
|
X
|
Molecule name
|
1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
|
Synonyms
|
Papaverine
|
Systematic names
|
|
Formula
|
C20 H21 N O4
|
Formal charge
|
0
|
Molecular weight
|
339.385 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
2022-10-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|