Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9QR    

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)12-6-8-13(9-7-12)30-10-5-11-31-17-15(4-2)27-21(25)29-19(17)23/h6-9H,3-5,10-11H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
2 InChIKey InChI 1.03 VSAKYGGFYNIPDW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(c(c(nc1N)CC)OCCCOc3ccc(c2c(N)nc(nc2CC)N)cc3)N
4 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3c(N)nc(N)nc3CC
5 SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC
6 Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3c(N)nc(N)nc3CC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC