BioLiP

PDB

BioLiP

PDB CCD ID:

ITO

Number of entries in BioLiP:

Chemical formula:

C8 H6 Cl2 N2 O6 P2

InChI:

InChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18)

InChIKey:

BHYCREODMJPRFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O

Name:

[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid

ChEMBL:

CHEMBL5177477

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).