Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1A3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H14N2O3S2/c19-16-17-15(10-22-16)13-7-4-8-14(9-13)18-23(20,21)11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,17,19)
2 InChIKey InChI 1.03 UZACLOFDRFURFZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C3SC=C(c2cc(NS(=O)(=O)Cc1ccccc1)ccc2)N3
4 SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3
6 Canonical SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3