BioLiP

PDB

BioLiP

PDB CCD ID:

HDX

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O9 P2

InChI:

InChI=1S/C8H13NO9P2/c10-7-6(2-4-18-20(15,16)17)1-3-9(8(7)11)5-19(12,13)14/h1,3,10H,2,4-5H2,(H2,12,13,14)(H2,15,16,17)

InChIKey:

RMAJJEZWSTVCSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O
CACTVS 3.370	OC1=C(CCO[P](O)(O)=O)C=CN(C[P](O)(O)=O)C1=O
ACDLabs 12.01	O=P(O)(O)OCCC=1C=CN(C(=O)C=1O)CP(=O)(O)O

Name:

({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H)-yl}methyl)phosphonic acid

ZINC:

ZINC000064746584

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).