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PDBeChem : Molecule Descriptors
Molecule : G63
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H14N2O3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GFTGLZPGRKFGDU-KVTDHHQDSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
N[CH]1CN[CH](CO)[CH](O)[CH]1O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
C1C(C(C(C(N1)CO)O)O)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)N |
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