Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OQ3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C11H12BrNO2S/c1-13(2-3-16)11(15)9-4-8(7-14)5-10(12)6-9/h4-7,16H,2-3H2,1H3
2 InChIKey InChI 1.06 ICFMGGBKNVWXGF-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(CCS)C(=O)c1cc(Br)cc(C=O)c1
4 SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1cc(cc(c1)Br)C=O
5 Canonical SMILES CACTVS 3.385 CN(CCS)C(=O)c1cc(Br)cc(C=O)c1
6 Canonical SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1cc(cc(c1)Br)C=O