BioLiP

PDB

BioLiP

PDB CCD ID:

HNV

Number of entries in BioLiP:

Chemical formula:

C16 H20 O7

InChI:

InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1

InChIKey:

UYJNIDIDTZJFNU-OWYFMNJBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C#CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C#CCOC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.385	COc1ccc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
ACDLabs 12.01	C(#Cc1ccc(OC)cc1)COC2OC(C(O)C(O)C2O)CO

Name:

3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside;
3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside;
3-(4-methoxyphenyl)prop-2-yn-1-yl D-mannoside;
3-(4-methoxyphenyl)prop-2-yn-1-yl mannoside

ChEMBL:

CHEMBL3092409

ZINC:

ZINC000098209002

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).