BioLiP

PDB

BioLiP

PDB CCD ID:

C13

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl2 N3 O

InChI:

InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)

InChIKey:

FFIHIYODYIKHMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2
CACTVS 3.370	Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
OpenEye OEToolkits 1.7.2	c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl

Name:

1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea

ChEMBL:

CHEMBL2159512

ZINC:

ZINC000095572027

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).