![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
LQA : Summary
Code ![](/pdbe/static/images/help.png)
|
LQA
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C25 H23 N3 O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
429.468 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)Oc1ccc(cc1OC)C2=C(C(=N)N3CCc4cc5c(cc4C3=C2)OCO5)C#N |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
[H]/N=C\1/C(=C(C=C2N1CCc3c2cc4c(c3)OCO4)c5ccc(c(c5)OC)OC(C)C)C#N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LVLOUZWLCDLTGX-RFBIWTDZSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
55 (32 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2016-10-17
|
Last modified at ![](/pdbe/static/images/help.png)
|
2017-01-20
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|