Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : DZ0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+
2 InChIKey InChI 1.03 CNIWTTNRVIMZIP-DEDYPNTBSA-N
3 SMILES CACTVS 3.385 COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1
4 SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc4)C2=O
5 Canonical SMILES CACTVS 3.385 COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc4ccccc4)/C2=O