BioLiP

PDB

BioLiP

PDB CCD ID:

U08

Number of entries in BioLiP:

Chemical formula:

C12 H13 N5 O4

InChI:

InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1

InChIKey:

BRDWIEOJOWJCLU-LTGWCKQJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N
CACTVS 3.385	Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO)[C@@H](O)[C@H]3O)C#N
CACTVS 3.385	Nc1ncnn2c1ccc2[C]3(O[CH](CO)[CH](O)[CH]3O)C#N
OpenEye OEToolkits 2.0.7	c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)CO)O)O)C#N

Name:

(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile;
Remdesivir, reacted form

ChEMBL:

CHEMBL2016757

DrugBank:

DB15686

ZINC:

ZINC000084586789

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).