![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : KBJ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H22N6O6/c20-18-23-15-12(16(28)24-18)22-9-25(15)17-14(27)13(26)11(31-17)8-30-19(29)21-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,26-27H,6-8H2,(H,21,29)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
QOLMNPPGFSBCCF-LSCFUAHRSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(NCCc1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)C(C4O)O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)NCCc4ccccc4)[CH](O)[CH]3O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CCNC(=O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCCc4ccccc4)[C@@H](O)[C@H]3O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CCNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O |
|