Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9Y6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
2 InChIKey InChI 1.03 KJPRLNWUNMBNBZ-QPJJXVBHSA-N
3 SMILES ACDLabs 12.01 c1cccc(c1)C=[C@H]C=O
4 SMILES CACTVS 3.385 O=CC=Cc1ccccc1
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C=CC=O
6 Canonical SMILES CACTVS 3.385 O=C/C=C/c1ccccc1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)/C=C/C=O