Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3OR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
2 InChIKey InChI 1.03 FIMYFEGKMOCQKT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F)CN3OCCCC3=O
4 SMILES CACTVS 3.370 OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
5 SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO
6 Canonical SMILES CACTVS 3.370 OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO