Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GD9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
2 InChIKey InChI 1.03 LHNIIDJUOCFXAP-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cccc4nncc45)N6CCOCC6)C
4 SMILES CACTVS 3.341 C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56
5 SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6
6 Canonical SMILES CACTVS 3.341 C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc6[nH]ncc56
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6