BioLiP

PDB

BioLiP

PDB CCD ID:

415

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N3 O2

InChI:

InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)

InChIKey:

UCQXABGZXQUVHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2
CACTVS 3.370	COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
ACDLabs 12.01	Clc1cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2

Name:

1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea

ChEMBL:

CHEMBL2159513

ZINC:

ZINC000095573697

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).