Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WQV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H7BrN2O2/c1-4(11)10-6-2-5(8)3-9-7(6)12/h2-3H,1H3,(H,9,12)(H,10,11)
2 InChIKey InChI 1.03 DZPXAAPHBCJNCQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N1C(=O)C(NC(=O)C)=CC(=C1)Br
4 SMILES CACTVS 3.385 CC(=O)NC1=CC(=CNC1=O)Br
5 SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=CC(=CNC1=O)Br
6 Canonical SMILES CACTVS 3.385 CC(=O)NC1=CC(=CNC1=O)Br
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=CC(=CNC1=O)Br