Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 27B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)
2 InChIKey InChI 1.03 VUVIRKAVBZITDO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c2ccc1ccccc1c2Br
4 SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1Br
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2Br)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1Br
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2Br)C(=O)O