Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C69    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1
2 InChIKey InChI 1.03 MVWNPZYLNLATCH-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3
4 SMILES CACTVS 3.370 COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1
5 SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br
6 Canonical SMILES CACTVS 3.370 COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br