Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CWX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H23NO8S/c1-20-29(25,26)14-8-4-12(5-9-14)11-2-6-13(7-3-11)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1
2 InChIKey InChI 1.03 CVQPQNFDTNLHAE-FQBWVUSXSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NC)c1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3
4 SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2
5 SMILES OpenEye OEToolkits 1.7.6 CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O
6 Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O