Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8LY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)
2 InChIKey InChI 1.03 QZJHLQYMHQMSIQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
4 SMILES CACTVS 3.385 Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F
6 Canonical SMILES CACTVS 3.385 Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F