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PDBeChem : Molecule Descriptors
Molecule : ASP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CKLJMWTZIZZHCS-REOHCLBHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CC(N)C(=O)O |
4 |
SMILES
|
CACTVS |
3.370 |
N[CH](CC(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
C(C(C(=O)O)N)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
N[C@@H](CC(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C([C@@H](C(=O)O)N)C(=O)O |
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