BioLiP

PDB

BioLiP

PDB CCD ID:

NXV

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl2 O3 S

InChI:

InChI=1S/C18H14Cl2O3S/c19-15-7-5-13(9-16(15)20)11-24-17-10-12(3-1-2-8-21)4-6-14(17)18(22)23/h4-7,9-10,21H,2,8,11H2,(H,22,23)

InChIKey:

LYKDQGOGGHKHLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Cl)CSc2cc(C#CCCO)ccc2C(=O)O
OpenEye OEToolkits 1.7.0	c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl
CACTVS 3.370	OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1

Name:

2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid

ChEMBL:

CHEMBL1910966

ZINC:

ZINC000073139326

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).