BioLiP

PDB

BioLiP

PDB CCD ID:

UOA

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O10 P

InChI:

InChI=1S/C11H17N2O10P/c1-20-7-8(15)11(21-2,5-22-24(17,18)19)23-9(7)13-4-3-6(14)12-10(13)16/h3-4,7-9,15H,5H2,1-2H3,(H,12,14,16)(H2,17,18,19)/t7-,8+,9-,11-/m1/s1

InChIKey:

PQPFDVLUCHRYPP-PKIKSRDPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CO[C@@H]1[C@@H]([C@](O[C@H]1N2C=CC(=O)NC2=O)(COP(=O)(O)O)OC)O
ACDLabs 12.01	COC1C(OC(C1O)(OC)COP(O)(=O)O)N2C(NC(=O)C=C2)=O
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@](CO[P](O)(O)=O)(OC)O[C@H]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.6	COC1C(C(OC1N2C=CC(=O)NC2=O)(COP(=O)(O)O)OC)O
CACTVS 3.385	CO[CH]1[CH](O)[C](CO[P](O)(O)=O)(OC)O[CH]1N2C=CC(=O)NC2=O

Name:

[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)

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).