Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20F3N5/c22-21(23,24)16-7-8-26-20(14-16)28-19-6-2-5-18(27-19)15-3-1-4-17(13-15)29-11-9-25-10-12-29/h1-8,13-14,25H,9-12H2,(H,26,27,28)
2 InChIKey InChI 1.03 FCPDILGNMHIWJE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3cc(ccc3)N4CCNCC4
4 SMILES CACTVS 3.370 FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F
6 Canonical SMILES CACTVS 3.370 FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F