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PDBeChem : Molecule Descriptors
Molecule : 6OI
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H16N2O7S/c8-4(7(11)12)1-2-6(10)5(9)3-16-17(13,14)15/h4-6,10H,1-3,8-9H2,(H,11,12)(H,13,14,15)/t4-,5-,6-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
BPMKRAHMRLMOPA-ZLUOBGJFSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
N[CH](CO[S](O)(=O)=O)[CH](O)CC[CH](N)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
C(CC(C(=O)O)N)C(C(COS(=O)(=O)O)N)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](N)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C(C[C@@H](C(=O)O)N)[C@@H]([C@H](COS(=O)(=O)O)N)O |
|