Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : X3U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1
2 InChIKey InChI 1.06 DCXFIOLWWRXEQH-SSDOTTSWSA-N
3 SMILES ACDLabs 12.01 ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F
4 SMILES CACTVS 3.385 COCc1sc2nc(c(CN3C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CC(F)(F)Cl
6 Canonical SMILES CACTVS 3.385 COCc1sc2nc(c(CN3C[C@H](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl