Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1UI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1
2 InChIKey InChI 1.03 RXELMDABJFGOHE-MUUNZHRXSA-N
3 SMILES CACTVS 3.385 COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C5CC5)C4=O)c2
4 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CCC(C4=O)(C#N)C5CC5
5 Canonical SMILES CACTVS 3.385 COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C5CC5)C4=O)c2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CC[C@@](C4=O)(C#N)C5CC5