BioLiP

PDB

BioLiP

PDB CCD ID:

8ZA

Number of entries in BioLiP:

Chemical formula:

C23 H29 Cl2 N3 O

InChI:

InChI=1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)

InChIKey:

VPHJABWIKCBGMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(CCC)N3CCC(N(Cc1ccccc1)C(Nc2cc(Cl)c(Cl)cc2)=O)CC3
CACTVS 3.385	CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.6	CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl

Name:

N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea

ChEMBL:

CHEMBL4074213

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).