BioLiP

PDB

BioLiP

PDB CCD ID:

9EG

Number of entries in BioLiP:

Chemical formula:

C13 H9 Cl3 N2 O

InChI:

InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

InChIKey:

ICUTUKXCWQYESQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl
CACTVS 3.385	Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
ACDLabs 12.01	c2c(NC(Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl

Name:

N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea

ChEMBL:

CHEMBL1076347

DrugBank:

DB11155

ZINC:

ZINC000000121480

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).