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PDBeChem : Molecule Descriptors
Molecule : 8BB
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7- |
2 |
InChIKey
|
InChI |
1.03 |
CDTJVPQETGXMJI-YMPIFHGYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C1CCC(C(=O)NC(=C\S)\N)CC1 |
4 |
SMILES
|
CACTVS |
3.370 |
NC(NC(=O)[CH]1CC[CH](CC1)C(O)=O)=CS |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1CC(CCC1C(=O)NC(=CS)N)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O |
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