Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : EUI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
2 InChIKey InChI 1.03 BSMCAPRUBJMWDF-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
4 SMILES CACTVS 3.385 OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
5 SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O
6 Canonical SMILES CACTVS 3.385 OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O