![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
8ME : Summary
Code ![](/pdbe/static/images/help.png)
|
8ME
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C18 H18 N4 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
322.361 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3 |
SMILES
|
CACTVS |
3.370 |
C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2 |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HWTVYWVFOWWESR-LBPRGKRZSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
42 (24 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)
|
2012-09-19
|
Last modified at ![](/pdbe/static/images/help.png)
|
2013-06-14
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|