Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JRS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20-/m0/s1
2 InChIKey InChI 1.03 NESZTSPBRDBHCW-PXNSSMCTSA-N
3 SMILES ACDLabs 12.01 Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
4 SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)c1
5 SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F
6 Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2OCCNCCc3cccc(c3)F