Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MEQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
2 InChIKey InChI 1.03 ONXPDKGXOOORHB-BYPYZUCNSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)CCC(=O)NC
4 SMILES CACTVS 3.341 CNC(=O)CC[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CNC(=O)CCC(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 CNC(=O)CC[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CNC(=O)CC[C@@H](C(=O)O)N