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PDBeChem : Molecule Descriptors
Molecule : NCD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HLKXYZVTANABHZ-REOHCLBHSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(NC(=O)N)CC(=O)O |
4 |
SMILES
|
CACTVS |
3.341 |
NC(=O)N[CH](CC(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C(C(=O)O)NC(=O)N)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
NC(=O)N[C@@H](CC(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C([C@@H](C(=O)O)NC(=O)N)C(=O)O |
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