Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0VJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,21H,10H2,1H3
2 InChIKey InChI 1.03 DKOJAMITDVVFPR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3
4 SMILES CACTVS 3.370 COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
5 SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O
6 Canonical SMILES CACTVS 3.370 COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O