Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1ABL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C12H16O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,13H,5-9H2
2 InChIKey InChI 1.06 RMRHXMQGVDIPCL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 OCc1ccccc1OC1CCOCC1
4 SMILES CACTVS 3.385 OCc1ccccc1OC2CCOCC2
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CO)OC2CCOCC2
6 Canonical SMILES CACTVS 3.385 OCc1ccccc1OC2CCOCC2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CO)OC2CCOCC2