BioLiP

PDB

BioLiP

PDB CCD ID:

HRX

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O7 P2

InChI:

InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)

InChIKey:

ILROXFQHACCDLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
ACDLabs 12.01	O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
CACTVS 3.385	OC(CCc1cccnc1)([P](O)(O)=O)[P](O)(O)=O

Name:

[1-hydroxy-3-(pyridin-3-yl)propane-1,1-diyl]bis(phosphonic acid)

ChEMBL:

CHEMBL293522

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).