BioLiP

PDB

BioLiP

PDB CCD ID:

XY7

Number of entries in BioLiP:

Chemical formula:

C9 H12 F N2 O7 P

InChI:

InChI=1S/C9H12FN2O7P/c10-6-7(14)4(3-18-20(16)17)19-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14,16-17H,3H2,(H,11,13,15)/t4-,6-,7-,8-/m0/s1

InChIKey:

SAPVPALVILMUHE-PSQAKQOGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(O)O)O)F
CACTVS 3.385	O[CH]1[CH](F)[CH](O[CH]1COP(O)O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(O)O)O)F
ACDLabs 12.01	C2(NC(=O)N(C1OC(C(C1F)O)COP(O)O)C=C2)=O
CACTVS 3.385	O[C@@H]1[C@H](F)[C@H](O[C@H]1COP(O)O)N2C=CC(=O)NC2=O

Name:

1-[2-deoxy-5-O-(dihydroxyphosphanyl)-2-fluoro-beta-L-ribofuranosyl]pyrimidine-2,4(1H,3H)-dione

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).