BioLiP

PDB

BioLiP

PDB CCD ID:

T93

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O7 P2

InChI:

InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)

InChIKey:

NXVHNJBPVOSZAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.385	CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1

Name:

[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

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).