BioLiP

PDB

BioLiP

PDB CCD ID:

Y06

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl N O5 P

InChI:

InChI=1S/C14H13ClNO5P/c15-10-4-3-5-11(8-10)16-14(17)9-21-12-6-1-2-7-13(12)22(18,19)20/h1-8H,9H2,(H,16,17)(H2,18,19,20)

InChIKey:

FTNJLVOFZPLMJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(Cl)c2
ACDLabs 12.01	Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)ccc2
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)OCC(=O)Nc2cccc(c2)Cl)P(=O)(O)O

Name:

(2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid

ZINC:

ZINC000009419213

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).