Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1A4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H10N2O3S3/c16-13-14-11(8-20-13)9-3-1-4-10(7-9)15-21(17,18)12-5-2-6-19-12/h1-8,15H,(H,14,16)
2 InChIKey InChI 1.03 PSOFLBHWUXTHTE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)ccc2)N3
4 SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3
6 Canonical SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3