BioLiP

PDB

BioLiP

PDB CCD ID:

PL8

Number of entries in BioLiP:

Chemical formula:

C16 H22 N3 O7 P

InChI:

InChI=1S/C16H22N3O7P/c1-10-15(21)13(11(7-17-10)9-26-27(23,24)25)8-18-14-5-4-12(3-2-6-20)19-16(14)22/h4-5,7,18,20-21H,2-3,6,8-9H2,1H3,(H,19,22)(H2,23,24,25)

InChIKey:

DNUFYYJENFLUSM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(CNC2=CC=C(CCCO)NC2=O)c1O
ACDLabs 12.01	O=C2C(NCc1c(cnc(c1O)C)COP(=O)(O)O)=CC=C(N2)CCCO

Name:

[5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

ZINC:

ZINC000098209305

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).