Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0OL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
2 InChIKey InChI 1.03 YXTROGRGRSPWKL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1ccccc1)N2CCCCC2
4 SMILES CACTVS 3.370 O=C(N1CCCCC1)c2ccccc2
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)N2CCCCC2
6 Canonical SMILES CACTVS 3.370 O=C(N1CCCCC1)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)N2CCCCC2