Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SC2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
2 InChIKey InChI 1.03 PWKSKIMOESPYIA-BYPYZUCNSA-N
3 SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CS)C
4 SMILES CACTVS 3.370 CC(=O)N[CH](CS)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CC(=O)NC(CS)C(=O)O
6 Canonical SMILES CACTVS 3.370 CC(=O)N[C@@H](CS)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)N[C@@H](CS)C(=O)O