Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KU8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
2 InChIKey InChI 1.03 HGEPGGJUGUMFHT-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
4 SMILES CACTVS 3.341 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
6 Canonical SMILES CACTVS 3.341 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F