Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MEG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1
2 InChIKey InChI 1.03 FHJNAFIJPFGZRI-UCORVYFPSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)C(CC(=O)O)C
4 SMILES CACTVS 3.370 C[CH](CC(O)=O)[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CC(CC(=O)O)C(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 C[C@@H](CC(O)=O)[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](CC(=O)O)[C@@H](C(=O)O)N