BioLiP

PDB

BioLiP

PDB CCD ID:

A1IC1

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O9 P

InChI:

InChI=1S/C11H17N2O9P/c1-12-7(14)3-4-13(11(12)16)10-9(20-2)8(15)6(22-10)5-21-23(17,18)19/h3-4,6,8-10,15H,5H2,1-2H3,(H2,17,18,19)/t6-,8-,9-,10-/m1/s1

InChIKey:

DXHZPCMDHBXXMJ-PEBGCTIMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)N(C)C2=O
OpenEye OEToolkits 2.0.7	CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)OC
OpenEye OEToolkits 2.0.7	CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)N(C)C2=O

Name:

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

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).