Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 59M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2
2 InChIKey InChI 1.03 CUBGJWXDIQEMAV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4
4 SMILES CACTVS 3.385 FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
5 SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F
6 Canonical SMILES CACTVS 3.385 FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F