|
PDBeChem : Molecule Descriptors
Molecule : URQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
PHENTZNALBMCQD-VKHMYHEASA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(NCC(C(=O)O)C)N |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH](CNC(N)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(CNC(=O)N)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](CNC(N)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@H](CNC(=O)N)C(=O)O |
|