Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LLG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2
2 InChIKey InChI 1.03 PDCSQCHNOPNJMK-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(OCCN)Cc2cccc1ccccc12
4 SMILES CACTVS 3.341 NCCOC(=O)Cc1cccc2ccccc12
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(=O)OCCN
6 Canonical SMILES CACTVS 3.341 NCCOC(=O)Cc1cccc2ccccc12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CC(=O)OCCN