Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PEA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
2 InChIKey InChI 1.03 BHHGXPLMPWCGHP-UHFFFAOYSA-O
3 SMILES ACDLabs 10.04 c1ccccc1CC[NH3+]
4 SMILES CACTVS 3.341 [NH3+]CCc1ccccc1
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[NH3+]
6 Canonical SMILES CACTVS 3.341 [NH3+]CCc1ccccc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[NH3+]