Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EWY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)
2 InChIKey InChI 1.03 NYRNFJQJOXIJHL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C
4 SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N