Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IUY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/p+1/t21-/m1/s1
2 InChIKey InChI 1.03 JHIVXCHUXFMPOR-OAQYLSRUSA-O
3 SMILES CACTVS 3.385 CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[CH]1c4ccc(cc4)C#N
4 SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)C1=C(N(c2[nH]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C
5 Canonical SMILES CACTVS 3.385 CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[C@@H]1c4ccc(cc4)C#N
6 Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C