BioLiP

PDB

BioLiP

PDB CCD ID:

EXT

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O9 P2

InChI:

InChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+

InChIKey:

AKRAFIXJWODRLT-VZUCSPMQSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O
ACDLabs 12.01	O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C
OpenEye OEToolkits 1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCOP(=O)(O)O)O
OpenEye OEToolkits 1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCOP(=O)(O)O)O

Name:

{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate

ZINC:

ZINC000058638428

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).