![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
AQ4 : Summary
Code ![](/pdbe/static/images/help.png)
|
AQ4
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C22 H23 N3 O4
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
393.436 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3 |
SMILES
|
CACTVS |
3.370 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C |
Canonical SMILES
|
CACTVS |
3.370 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AAKJLRGGTJKAMG-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
52 (29 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)
|
2002-06-26
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|