BioLiP

PDB

BioLiP

PDB CCD ID:

EOW

Number of entries in BioLiP:

Chemical formula:

C11 H14 N O5 P

InChI:

InChI=1S/C11H14NO5P/c1-3-4-5-10-11(13)8(2)9(6-12-10)7-17-18(14,15)16/h1,6,13H,4-5,7H2,2H3,(H2,14,15,16)

InChIKey:

HYSIPFHNUDKCJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6	Cc1c(cnc(c1O)CCC#C)COP(=O)(O)O

Name:

(6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-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).