BioLiP

PDB

BioLiP

PDB CCD ID:

F86

Number of entries in BioLiP:

Chemical formula:

C12 H14 N5 O7 P

InChI:

InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1

InChIKey:

ZBHOHJWLOOFLMW-LTGWCKQJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)ncnn21
CACTVS 3.385	Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C#N
OpenEye OEToolkits 2.0.7	c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)O)O)O)C#N
OpenEye OEToolkits 2.0.7	c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C#N
CACTVS 3.385	Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N

Name:

[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
Remdesivir, bound form

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).