Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JAV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H17FN2O4S/c1-13-10-15(14-6-3-2-4-7-14)11-18(19(13)21)20(25)22-23-28(26,27)17-9-5-8-16(24)12-17/h2-12,23-24H,1H3,(H,22,25)
2 InChIKey InChI 1.03 KVJFJJXCBRSCDY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(cc(ccc1)O)S(NNC(c2cc(cc(C)c2F)c3ccccc3)=O)(=O)=O
4 SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O)c3ccccc3
6 Canonical SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O)c3ccccc3