Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : VXX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
2 InChIKey InChI 1.03 BVWTXUYLKBHMOX-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(OC)c1cc(OC)c(O)cc1
4 SMILES CACTVS 3.341 COC(=O)c1ccc(O)c(OC)c1
5 SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C(=O)OC
6 Canonical SMILES CACTVS 3.341 COC(=O)c1ccc(O)c(OC)c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)C(=O)OC