Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2TL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1
2 InChIKey InChI 1.03 AYFVYJQAPQTCCC-PWNYCUMCSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)C(O)C
4 SMILES CACTVS 3.341 C[CH](O)[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C(C(=O)O)N)O
6 Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@H](C(=O)O)N)O