BioLiP

PDB

BioLiP

PDB CCD ID:

2B0

Number of entries in BioLiP:

Chemical formula:

C9 H12 N O5 P

InChI:

InChI=1S/C9H12NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4-5,12H,2-3H2,1H3,(H2,13,14,15)

InChIKey:

LTUHULTYAHVJIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(CC[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.7.6	Cc1c(c(c(cn1)CCP(=O)(O)O)C=O)O
ACDLabs 12.01	O=P(O)(O)CCc1cnc(c(O)c1C=O)C

Name:

[2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid

ChEMBL:

CHEMBL3427368

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).