Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ACB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
2 InChIKey InChI 1.03 LXRUAYBIUSUULX-STHAYSLISA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)C(C(=O)O)C
4 SMILES CACTVS 3.370 C[CH]([CH](N)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 CC(C(C(=O)O)N)C(=O)O
6 Canonical SMILES CACTVS 3.370 C[C@@H]([C@@H](N)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@@H]([C@H](C(=O)O)N)C(=O)O