Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8CX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20+/m1/s1
2 InChIKey InChI 1.03 NOLWAWWUERSXHH-UXPWSPDFSA-N
3 SMILES ACDLabs 12.01 Fc1cccc(c1)C(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
4 SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNC[CH](F)c3cccc(F)c3)c1
5 SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F)F
6 Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c3cccc(F)c3)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNC[C@@H](c3cccc(c3)F)F