BioLiP

PDB

BioLiP

PDB CCD ID:

2B6

Number of entries in BioLiP:

Chemical formula:

C16 H15 N4 O6 P S

InChI:

InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+

InChIKey:

GUGJKPFDBSWCQD-CZIZESTLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/C(=O)c2nc3ccccc3s2)O
OpenEye OEToolkits 1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)CN=NC(=O)c2nc3ccccc3s2)O
ACDLabs 12.01	O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CN=NC(=O)c2sc3ccccc3n2)c1O

Name:

(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

ZINC:

ZINC000098208123

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).