Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 540    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3
2 InChIKey InChI 1.03 JGRMMBRYUDVUAI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(OC)c4
4 SMILES CACTVS 3.370 COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
5 SMILES OpenEye OEToolkits 1.7.2 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C
6 Canonical SMILES CACTVS 3.370 COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C