Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1O3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24)
2 InChIKey InChI 1.03 ONNNBBBPFLLYHY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1c(F)cc(Br)cc1)Nc3ccc(Oc2ccccc2)cc3C(=O)O
4 SMILES CACTVS 3.370 OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br
6 Canonical SMILES CACTVS 3.370 OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br