Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SAC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
2 InChIKey InChI 1.03 JJIHLJJYMXLCOY-BYPYZUCNSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C)CO
4 SMILES CACTVS 3.341 CC(=O)N[CH](CO)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(CO)C(=O)O
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](CO)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](CO)C(=O)O