Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 63Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H9F3N4S2/c1-4-7-10(17)19-13(18)20-11(7)22-12(4)21-6-3-2-5(14)8(15)9(6)16/h2-3H,1H3,(H4,17,18,19,20)
2 InChIKey InChI 1.03 HOYROOKWEBIDCA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c23sc(Sc1c(F)c(F)c(F)cc1)c(c2c(N)nc(n3)N)C
4 SMILES CACTVS 3.385 Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
5 SMILES OpenEye OEToolkits 2.0.4 Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N
6 Canonical SMILES CACTVS 3.385 Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
7 Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N