Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MKG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H27F2N3O3/c1-16(28-22(30)17-5-7-19(25)8-6-17)15-29-11-9-24(10-12-29)21(14-27-23(31)32-24)18-3-2-4-20(26)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,27,31)(H,28,30)/t16-,21-/m0/s1
2 InChIKey InChI 1.03 QLCFHHJOCOKGIV-KKSFZXQISA-N
3 SMILES ACDLabs 12.01 N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)CC(C)NC(=O)c4ccc(cc4)F
4 SMILES CACTVS 3.385 C[CH](CN1CCC2(CC1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4
5 SMILES OpenEye OEToolkits 2.0.7 CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F
6 Canonical SMILES CACTVS 3.385 C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CN1CCC2(CC1)[C@@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F