Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 09K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)
2 InChIKey InChI 1.03 YFXWYMXXKFMSOB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2)C3CC3
4 SMILES CACTVS 3.370 FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2)C3CC3)cc1
5 SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(F)F
6 Canonical SMILES CACTVS 3.370 FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2)C3CC3)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(F)F