Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T7I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-11,24H
2 InChIKey InChI 1.06 OOAHQJLYDSAULT-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4
5 Canonical SMILES CACTVS 3.385 FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4