Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IXE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22)
2 InChIKey InChI 1.03 RYXUPKGYPPPMSC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C
4 SMILES CACTVS 3.370 CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3
5 SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N
6 Canonical SMILES CACTVS 3.370 CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N