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PDBeChem : Molecule Descriptors
Molecule : GGB
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FSBIGDSBMBYOPN-VKHMYHEASA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)CCONC(=[N@H])N |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH](CCONC(N)=N)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
[H]N=C(N)NOCCC(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](CCONC(N)=N)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
[H]/N=C(\N)/NOCC[C@@H](C(=O)O)N |
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