Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : FYE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18FNO4/c18-11-4-5-14-12(8-11)13(20)9-15(23-14)16(21)19-10-17(22)6-2-1-3-7-17/h4-5,8-9,22H,1-3,6-7,10H2,(H,19,21)
2 InChIKey InChI 1.03 PHMBHONIMDVOKO-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
4 SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O
5 Canonical SMILES CACTVS 3.385 OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O