Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 17G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)
2 InChIKey InChI 1.03 GUXXEUUYCAYESJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2ccc(nc2)N)cc3c45
4 SMILES CACTVS 3.370 Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F
6 Canonical SMILES CACTVS 3.370 Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F