![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : ER7
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3 |
2 |
InChIKey
|
InChI |
1.03 |
VMZVIJOZARWDNG-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O |
4 |
SMILES
|
CACTVS |
3.385 |
CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C |
|