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PDBeChem : Molecule Descriptors
Molecule : GSH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RWSXRVCMGQZWBV-WDSKDSINSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS |
4 |
SMILES
|
CACTVS |
3.370 |
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N |
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