Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1XF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)
2 InChIKey InChI 1.03 NWUAPELPCMQTDN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1ccccc1C(=O)O)CSC(=O)N
4 SMILES CACTVS 3.385 NC(=O)SCC(=O)Nc1ccccc1C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N
6 Canonical SMILES CACTVS 3.385 NC(=O)SCC(=O)Nc1ccccc1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N