Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CSU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
2 InChIKey InChI 1.03 NOKPBJYHPHHWAN-REOHCLBHSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(O)SCC(C(=O)O)N
4 SMILES CACTVS 3.341 N[CH](CS[S](O)(=O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)N)SS(=O)(=O)O
6 Canonical SMILES CACTVS 3.341 N[C@@H](CS[S](O)(=O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H](C(=O)O)N)SS(=O)(=O)O