BioLiP

PDB

BioLiP

PDB CCD ID:

LV2

Number of entries in BioLiP:

Chemical formula:

C11 H18 N3 O8 P

InChI:

InChI=1S/C11H18N3O8P/c1-13(2)7-3-4-14(11(17)12-7)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h3-4,6,8-10,15-16H,5H2,1-2H3,(H2,18,19,20)/t6-,8-,9-,10-/m1/s1

InChIKey:

PGVGGVCCRBGELR-PEBGCTIMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7	CN(C)C1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.385	CN(C)C1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.385	CN(C)C1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O

Name:

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

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).