Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SD5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
2 InChIKey InChI 1.03 CWHUFRVAEUJCEF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1cc(ncc1c3nc(nc(N2CCOCC2)c3)N4CCOCC4)N
4 SMILES CACTVS 3.370 Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.2 c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
6 Canonical SMILES CACTVS 3.370 Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F