Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EGR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
2 InChIKey InChI 1.03 VFPFQHQNJCMNBZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OCC)c1cc(O)c(O)c(O)c1
4 SMILES CACTVS 3.370 CCOC(=O)c1cc(O)c(O)c(O)c1
5 SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cc(c(c(c1)O)O)O
6 Canonical SMILES CACTVS 3.370 CCOC(=O)c1cc(O)c(O)c(O)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cc(c(c(c1)O)O)O