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PDBeChem : Molecule Descriptors
Molecule : 0A1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GEYBMYRBIABFTA-VIFPVBQESA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)Cc1ccc(OC)cc1 |
4 |
SMILES
|
CACTVS |
3.341 |
COc1ccc(C[CH](N)C(O)=O)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1ccc(cc1)CC(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
COc1ccc(C[C@H](N)C(O)=O)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1ccc(cc1)C[C@@H](C(=O)O)N |
|