Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GLU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
2 InChIKey InChI 1.03 WHUUTDBJXJRKMK-VKHMYHEASA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)CCC(=O)O
4 SMILES CACTVS 3.370 N[CH](CCC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)C(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 N[C@@H](CCC(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)O)[C@@H](C(=O)O)N