Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UMQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
2 InChIKey InChI 1.03 UYEMNFYVTFDKRG-ZNGNCRBCSA-N
3 SMILES ACDLabs 10.04 O(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
4 SMILES CACTVS 3.341 CCCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O