![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : RJ4
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XRNLVBAEYBLIIG-ZOFUNIGCSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1[nH]c2c(n1)C3CC4CN(CC4(C2)O3)C=O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(C2)O3)C=O |
|