BioLiP

PDB

BioLiP

PDB CCD ID:

Y03

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl2 N O5 P

InChI:

InChI=1S/C14H12Cl2NO5P/c15-9-5-10(16)7-11(6-9)17-14(18)8-22-12-3-1-2-4-13(12)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)

InChIKey:

CPVQZZLNMCVTEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)cc(Cl)c2
CACTVS 3.370	O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(Cl)cc(Cl)c2
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)OCC(=O)Nc2cc(cc(c2)Cl)Cl)P(=O)(O)O

Name:

(2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid

ZINC:

ZINC000009420372

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).