BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASR

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl F3 N4 O

InChI:

InChI=1S/C17H12ClF3N4O/c18-12-3-1-2-4-13(12)23-16(26)24-14-9-11(17(19,20)21)5-6-15(14)25-8-7-22-10-25/h1-10H,(H2,23,24,26)

InChIKey:

XDDGRKTVTLIZJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)Cl
CACTVS 3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3Cl)c1
ACDLabs 12.01	Clc1ccccc1NC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F

Name:

N-(2-chlorophenyl)-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea

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).