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PDBeChem : Molecule Descriptors
Molecule : TYR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
OUYCCCASQSFEME-QMMMGPOBSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)Cc1ccc(O)cc1 |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH](Cc1ccc(O)cc1)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC(C(=O)O)N)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](Cc1ccc(O)cc1)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C[C@@H](C(=O)O)N)O |
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