Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3XF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H33F2N5O/c1-14-8-16(27-19(23)9-14)10-15-11-25-12-17(15)28-7-6-24-13-20(21,22)18-4-2-3-5-26-18/h8-9,15,17-18,24-26H,2-7,10-13H2,1H3,(H2,23,27)/t15-,17+,18+/m0/s1
2 InChIKey InChI 1.03 PYDITBVREMCKIX-CGTJXYLNSA-N
3 SMILES ACDLabs 12.01 FC(F)(C1NCCCC1)CNCCOC3C(Cc2nc(N)cc(c2)C)CNC3
4 SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)[CH]3CCCCN3)c1
5 SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(C3CCCCN3)(F)F
6 Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)[C@H]3CCCCN3)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC([C@H]3CCCCN3)(F)F