BioLiP

PDB

BioLiP

PDB CCD ID:

A1Q

Number of entries in BioLiP:

Chemical formula:

C8 H16 O7

InChI:

InChI=1S/C8H16O7/c1-14-8-6(13)4(11)5(12)7(15-8)3(10)2-9/h3-13H,2H2,1H3/t3-,4-,5-,6-,7+,8-/m0/s1

InChIKey:

GJUAFBSAJCBGRU-IHKZFYOVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1C(O)C(O)C(OC1OC)C(O)CO
CACTVS 3.385	CO[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2	CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O
OpenEye OEToolkits 1.9.2	COC1C(C(C(C(O1)C(CO)O)O)O)O
CACTVS 3.385	CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O

Name:

methyl L-glycero-alpha-D-manno-heptopyranoside;
ALPHA-METHYL HEPTOPYRANOSE;
methyl L-glycero-alpha-D-manno-heptoside;
methyl L-glycero-D-manno-heptoside;
methyl L-glycero-manno-heptoside

ZINC:

ZINC000098208622

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).