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BioLiP

PDB CCD ID: DLG
Number of entries in BioLiP: 5
Chemical formula: C12 H24 O5
InChI: InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey: TXGXIVBQPNUSRY-DDHJBXDOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(CCCCCC)C1OC(C(O)CC1O)CO
CACTVS 3.341CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O
CACTVS 3.341CCCCCCO[CH]1O[CH](CO)[CH](O)C[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCOC1C(CC(C(O1)CO)O)O
OpenEye OEToolkits 1.5.0CCCCCCO[C@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O
Name:hexyl 3-deoxy-beta-D-galactopyranoside;
HEXYL 3-DEOXY-BETA-D-GALACTOPYRANOSE;
2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL;
hexyl 3-deoxy-beta-D-galactoside;
hexyl 3-deoxy-D-galactoside;
hexyl 3-deoxy-galactoside
DrugBank: DB03772
ZINC: ZINC000005973054
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).
  • 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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