BioLiP

PDB

BioLiP

PDB CCD ID:

K5X

Number of entries in BioLiP:

Chemical formula:

C10 H14 F N2 O8 P

InChI:

InChI=1S/C10H14FN2O8P/c1-10(11)7(15)5(4-20-22(17,18)19)21-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1

InChIKey:

JAJZLQMRDFLNSW-VPCXQMTMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]1(F)[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	CC1(C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O)F
OpenEye OEToolkits 2.0.7	C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O)F
CACTVS 3.385	C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O

Name:

[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

ChEMBL:

CHEMBL558913

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).