BioLiP

PDB

BioLiP

PDB CCD ID:

EM2

Number of entries in BioLiP:

Chemical formula:

C9 H8 N O6 P

InChI:

InChI=1S/C9H8NO6P/c1-2-8-9(12)7(4-11)6(3-10-8)5-16-17(13,14)15/h1,3-4,12H,5H2,(H2,13,14,15)

InChIKey:

OAIRLJMOEFCXML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C
OpenEye OEToolkits 2.0.6	C#Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O

Name:

(6-ethynyl-4-methanoyl-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).