Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CKK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38)
2 InChIKey InChI 1.03 YQQFRBUHZZNTGY-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Fc1ccc(cc1)CC(=O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)CC3)c(F)c5
4 SMILES CACTVS 3.341 NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F
6 Canonical SMILES CACTVS 3.341 NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F