Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OBC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H19FO6S/c25-18-3-1-2-4-19(18)31-32(28,29)21-13-20-22(14-5-9-16(26)10-6-14)23(24(21)30-20)15-7-11-17(27)12-8-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
2 InChIKey InChI 1.03 XRYOAXYWMLONJO-YZUZCNPQSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(Oc1ccccc1F)C2CC5OC2C(c3ccc(O)cc3)=C5c4ccc(O)cc4
4 SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F
6 Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(c(c1)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O)F