BioLiP

PDB

BioLiP

PDB CCD ID:

FVQ

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O6

InChI:

InChI=1S/C14H17NO6/c16-8-10-11(17)12(18)13(19)14(21-10)20-6-2-4-9-3-1-5-15-7-9/h1,3,5,7,10-14,16-19H,6,8H2/t10-,11-,12+,13+,14+/m1/s1

InChIKey:

GMPRLXFHQUHVDW-DGTMBMJNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C#CCOC2C(C(C(C(O2)CO)O)O)O
ACDLabs 12.01	C(#Cc1cccnc1)COC2OC(C(O)C(O)C2O)CO
CACTVS 3.385	OC[CH]1O[CH](OCC#Cc2cccnc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Name:

3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannopyranoside;
3-pyridin-3-ylprop-2-yn-1-yl alpha-D-mannopyranoside;
D-MANNOSE ALPHA1O-PROPYNYL PYRIDINE;
3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannoside;
3-(pyridin-3-yl)prop-2-yn-1-yl D-mannoside;
3-(pyridin-3-yl)prop-2-yn-1-yl mannoside

ZINC:

ZINC000098208907

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).