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PDBeChem : Molecule Descriptors
Molecule : VH0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H13N5O2/c9-2-5-4-13(12-11-5)6-1-7(8(14)15)10-3-6/h4,6-7,10H,1-3,9H2,(H,14,15)/t6-,7-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JFEVBUPMGGCXQM-BQBZGAKWSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C2NCC(n1nnc(c1)CN)C2 |
4 |
SMILES
|
CACTVS |
3.385 |
NCc1cn(nn1)[CH]2CN[CH](C2)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1c(nnn1C2CC(NC2)C(=O)O)CN |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
NCc1cn(nn1)[C@@H]2CN[C@@H](C2)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1c(nnn1[C@H]2C[C@H](NC2)C(=O)O)CN |
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