Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1KF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1
2 InChIKey InChI 1.03 FMOPHFSPINWSOV-QGZVFWFLSA-N
3 SMILES CACTVS 3.385 C[CH](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n1Cc2ccccc2OCCCC(C)CC(=O)O)c3ccc(cc3)C(F)(F)F
5 Canonical SMILES CACTVS 3.385 C[C@H](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n1Cc2ccccc2OCCC[C@@H](C)CC(=O)O)c3ccc(cc3)C(F)(F)F