Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1L5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+
2 InChIKey InChI 1.03 KFNFMBKUWFTFAE-BQYQJAHWSA-N
3 SMILES ACDLabs 12.01 O=N(=O)/C=C(/c1ccccc1)C
4 SMILES CACTVS 3.370 CC(=C[N](=O)=O)c1ccccc1
5 SMILES OpenEye OEToolkits 1.7.6 CC(=CN(=O)=O)c1ccccc1
6 Canonical SMILES CACTVS 3.370 CC(=C/[N](=O)=O)\c1ccccc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\N(=O)=O)/c1ccccc1