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PDBeChem : Molecule Descriptors
Molecule : ST6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1 |
2 |
InChIKey
|
InChI |
1.03 |
FJGXEWVOOHZQDN-UHFFFAOYSA-O |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+] |
4 |
SMILES
|
CACTVS |
3.341 |
CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O |
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