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PDBeChem : Molecule Descriptors
Molecule : 1G8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H14N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GNVNKFUEUXUWDV-SECBINFHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(N)Cc1ccc(cc1)CN |
4 |
SMILES
|
CACTVS |
3.370 |
NCc1ccc(C[CH](N)C(O)=O)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1CC(C(=O)O)N)CN |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
NCc1ccc(C[C@@H](N)C(O)=O)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C[C@H](C(=O)O)N)CN |
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