BioLiP

PDB

BioLiP

PDB CCD ID:

K9E

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O8 P

InChI:

InChI=1S/C12H19N2O8P/c1-8-11(18)10(3-14-12(5-15,6-16)7-17)9(2-13-8)4-22-23(19,20)21/h2-3,15-18H,4-7H2,1H3,(H2,19,20,21)/b14-3+

InChIKey:

GKGTZXISICTHPS-LZWSPWQCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)(CO)CO)O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)(CO)CO)O

Name:

[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

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).