Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GME    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
2 InChIKey InChI 1.03 ZGEYCCHDTIDZAE-BYPYZUCNSA-N
3 SMILES ACDLabs 11.02 O=C(OC)CCC(C(=O)O)N
4 SMILES CACTVS 3.352 COC(=O)CC[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 COC(=O)CCC(C(=O)O)N
6 Canonical SMILES CACTVS 3.352 COC(=O)CC[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 COC(=O)CC[C@@H](C(=O)O)N