BioLiP

PDB

BioLiP

PDB CCD ID:

SDF

Number of entries in BioLiP:

Chemical formula:

C7 H7 Cl2 O3 P S

InChI:

InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,7,14H,(H2,10,11,12)/t7-/m1/s1

InChIKey:

WJVBVZOYOCLGPI-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S
ACDLabs 11.02	Clc1cc(Cl)ccc1C(S)P(=O)(O)O
CACTVS 3.352	O[P](O)(=O)[C@H](S)c1ccc(Cl)cc1Cl
CACTVS 3.352	O[P](O)(=O)[CH](S)c1ccc(Cl)cc1Cl

Name:

[(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid;
alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid

ZINC:

ZINC000051197256

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).