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BioLiP

PDB CCD ID: 51C
Number of entries in BioLiP: 2
Chemical formula: C14 H28 O6
InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
InChIKey: WXAPBESCSQWOGD-ITGHMWBKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCO[C@H]1CO[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
CACTVS 3.385CCCCCCCO[CH]1CO[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CCCCCCCOC1COC(C(C(C1O)O)O)CO
CACTVS 3.385CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 12.01OC1C(OCC(C(O)C1O)OCCCCCCC)CO
Name:(6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
ZINC: ZINC000584905171
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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