Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H28N6O4S2/c29-33(30)21-16-23-10-7-20(21)25-22(26-33)24-15-17-3-5-19(6-4-17)34(31,32)28-13-8-18(9-14-28)27-11-1-2-12-27/h3-7,10,16,18H,1-2,8-9,11-15H2,(H2,24,25,26)
2 InChIKey InChI 1.03 BCPZRYGPLBZKEZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N2CCC(N1CCCC1)CC2)c3ccc(cc3)CNC5=Nc4c(cncc4)S(=O)(=O)N5
4 SMILES CACTVS 3.385 O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5
6 Canonical SMILES CACTVS 3.385 O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC2=Nc3ccncc3S(=O)(=O)N2)S(=O)(=O)N4CCC(CC4)N5CCCC5