BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4U

Number of entries in BioLiP:

Chemical formula:

C12 H17 N2 O10 P

InChI:

InChI=1S/C12H17N2O10P/c1-22-8(15)2-6-3-14(5-13-11(6)18)12-10(17)9(16)7(24-12)4-23-25(19,20)21/h3,5,7,9-10,12,16-17H,2,4H2,1H3,(H2,19,20,21)

InChIKey:

FCZFXJJAOVKHCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CC1=CN(C=NC1=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7	COC(=O)CC1=CN(C=NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.385	COC(=O)CC1=CN(C=NC1=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7	COC(=O)CC1=CN(C=NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

Name:

methyl 2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-4-oxidanylidene-pyrimidin-5-yl]ethanoate;
5-methoxycarbonylmethyl-2-deoxouridine

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).