Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BGL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
2 InChIKey InChI 1.03 BVHPDIWLWHHJPD-RKQHYHRCSA-N
3 SMILES ACDLabs 10.04 O(CCCCCCCC)C1C(O)C(O)C(OC1O)CO
4 SMILES CACTVS 3.341 CCCCCCCCO[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCOC1C(C(C(OC1O)CO)O)O
6 Canonical SMILES CACTVS 3.341 CCCCCCCCO[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O