BioLiP

PDB

BioLiP

PDB CCD ID:

056

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl2 O2 S

InChI:

InChI=1S/C15H12Cl2O2S/c16-13-5-4-12(14(17)7-13)9-20-8-10-2-1-3-11(6-10)15(18)19/h1-7H,8-9H2,(H,18,19)

InChIKey:

HGKCARZTNCHYIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2
CACTVS 3.385	OC(=O)c1cccc(CSCc2ccc(Cl)cc2Cl)c1
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)C(=O)O)CSCc2ccc(cc2Cl)Cl

Name:

3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID

ZINC:

ZINC000066156776

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).