BioLiP

PDB

BioLiP

PDB CCD ID:

BWJ

Number of entries in BioLiP:

Chemical formula:

C7 H9 Cl2 N O6 P2

InChI:

InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)

InChIKey:

ALPQLQJFTUXTFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
ACDLabs 12.01	c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
OpenEye OEToolkits 2.0.6	c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O

Name:

{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)

ChEMBL:

CHEMBL55518

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).