Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JN8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H27N3O4S2/c1-2-23-22(28)25-10-9-16-17(13-25)31-20(24-18(26)12-15-8-5-11-30-15)19(16)21(27)29-14-6-3-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,23,28)(H,24,26)
2 InChIKey InChI 1.03 TWWIEHZKMVMPFQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OC1CCCC1)c2c4c(sc2NC(=O)Cc3sccc3)CN(C(=O)NCC)CC4
4 SMILES CACTVS 3.370 CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
5 SMILES OpenEye OEToolkits 1.7.2 CCNC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1
6 Canonical SMILES CACTVS 3.370 CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CCNC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1