BioLiP

PDB

BioLiP

PDB CCD ID:

D1M

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O7

InChI:

InChI=1S/C12H14N2O7/c1-2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)7(16)6(4-15)21-11/h1,3,6-9,11,15-18H,4H2,(H,13,19,20)/t6-,7-,8+,9-,11-/m1/s1

InChIKey:

DSYJZEAWLKMMLW-ZBGLXGBJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
ACDLabs 12.01	O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.7.6	C#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(C#C)C(=O)NC2=O
CACTVS 3.370	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O

Name:

5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione;
5-ethynyl-1-(beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
5-ethynyl-1-(D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
5-ethynyl-1-(glucosyl)pyrimidine-2,4(1H,3H)-dione

ChEMBL:

CHEMBL2041078

ZINC:

ZINC000084671503

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).