BioLiP

PDB

BioLiP

PDB CCD ID:

G0C

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O5 P S

InChI:

InChI=1S/C12H19N2O5PS/c1-9-12(15)11(7-13-4-3-5-21-2)10(6-14-9)8-19-20(16,17)18/h6-7,15H,3-5,8H2,1-2H3,(H2,16,17,18)/b13-7+

InChIKey:

BEOXZSCYUHRCGB-NTUHNPAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCSC)O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCSC)O
CACTVS 3.385	CSCCCN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O

Name:

[6-methyl-4-[(E)-3-methylsulfanylpropyliminomethyl]-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).