BioLiP

PDB

BioLiP

PDB CCD ID:

AIG

Number of entries in BioLiP:

Chemical formula:

C12 H25 N O5

InChI:

InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1

InChIKey:

MSXUDXAZMKOOST-YBXAARCKSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O(CCCCCC)C1OC(C(O)C(N)C1O)CO
OpenEye OEToolkits 1.5.0	CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O
CACTVS 3.341	CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O
OpenEye OEToolkits 1.5.0	CCCCCCOC1C(C(C(C(O1)CO)O)N)O
CACTVS 3.341	CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O

Name:

hexyl 3-amino-3-deoxy-beta-D-galactopyranoside;
4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL;
hexyl 3-amino-3-deoxy-beta-D-galactoside;
hexyl 3-amino-3-deoxy-D-galactoside;
hexyl 3-amino-3-deoxy-galactoside

DrugBank:

DB07357

ZINC:

ZINC000005973055

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).