Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EPR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?
2 InChIKey InChI 1.03 CHNUOJQWGUIOLD-KEBJEMEDSA-N
3 SMILES ACDLabs 12.01 S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
4 SMILES CACTVS 3.370 CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O
6 Canonical SMILES CACTVS 3.370 CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O