Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AUK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
2 InChIKey InChI 1.03 FIHXCHBEHLCXEG-YEFHWUCQSA-N
3 SMILES ACDLabs 10.04 O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
4 SMILES CACTVS 3.341 CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)CCC=C(C)C
6 Canonical SMILES CACTVS 3.341 CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(C)N(O)c2ccccc2C1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2N1O)C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C