Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0WP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33)
2 InChIKey InChI 1.03 BCTNUFBSYWOHHJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#CC(c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)Nc3cc4c(OC)nnc4nc3)(C)C
4 SMILES CACTVS 3.370 COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F
6 Canonical SMILES CACTVS 3.370 COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F