Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AEH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
2 InChIKey InChI 1.03 LDAFQVRTSOETPE-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Oc1ccc(cc1CC)CCN
4 SMILES CACTVS 3.341 CCc1cc(CCN)ccc1O
5 SMILES OpenEye OEToolkits 1.5.0 CCc1cc(ccc1O)CCN
6 Canonical SMILES CACTVS 3.341 CCc1cc(CCN)ccc1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cc(ccc1O)CCN