Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 38A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
2 InChIKey InChI 1.03 RZPWWYFQBDXLBQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 OCc1c(c(c(c(c1C)CO)C)CO)C
4 SMILES CACTVS 3.385 Cc1c(CO)c(C)c(CO)c(C)c1CO
5 SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c(c(c1CO)C)CO)C)CO
6 Canonical SMILES CACTVS 3.385 Cc1c(CO)c(C)c(CO)c(C)c1CO
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(c(c(c1CO)C)CO)C)CO