BioLiP

PDB

BioLiP

PDB CCD ID:

HNW

Number of entries in BioLiP:

Chemical formula:

C15 H18 O7

InChI:

InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1

InChIKey:

GNTPQQUJBAFHOR-MRLBHPIUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C#CCO)OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.385	OCC#Cc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
CACTVS 3.385	OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
ACDLabs 12.01	O(c1ccc(C#CCO)cc1)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.9.2	c1cc(ccc1C#CCO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Name:

4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside;
D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL;
4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannoside;
4-(3-hydroxyprop-1-yn-1-yl)phenyl D-mannoside;
4-(3-hydroxyprop-1-yn-1-yl)phenyl mannoside

ChEMBL:

CHEMBL3092402

ZINC:

ZINC000098209003

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).