Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K4D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/t11-/m1/s1
2 InChIKey InChI 1.03 DJBNUMBKLMJRSA-LLVKDONJSA-N
3 SMILES ACDLabs 12.01 C(c1c(ccc(c1)OCC(F)(F)F)OCC(F)(F)F)(=O)NCC2CCCCN2
4 SMILES CACTVS 3.385 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[CH]2CCCCN2
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F
6 Canonical SMILES CACTVS 3.385 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1OCC(F)(F)F)C(=O)NC[C@H]2CCCCN2)OCC(F)(F)F