![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : TYT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+ |
2 |
InChIKey
|
InChI |
1.03 |
QDTWKLJWNHRCPJ-HMMYKYKNSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)CC3C(=O)C=C(O)/C(=N/C2CC2c1ccccc1)C3 |
4 |
SMILES
|
CACTVS |
3.341 |
NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C2CC2N=C3CC(C(=O)C=C3O)CC(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C2CC2/N=C/3\CC(C(=O)C=C3O)C[C@@H](C(=O)O)N |
|