BioLiP

PDB

BioLiP

PDB CCD ID:

XEC

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O9 P

InChI:

InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1

InChIKey:

FHMMECZNEPGJSJ-ZITKLIBNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	COC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(OC)C1O
CACTVS 3.385	CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=O)NC2=O

Name:

1-(2-O-methyl-5-O-phosphono-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).