Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9QO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
2 InChIKey InChI 1.03 IMDBCJZTZFNOKU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
4 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
5 SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC
6 Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC