BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASO

Number of entries in BioLiP:

Chemical formula:

C24 H18 Cl F3 N4 O2

InChI:

InChI=1S/C24H18ClF3N4O2/c25-19-6-1-2-7-21(19)32(14-16-4-3-5-18(33)12-16)23(34)30-20-13-17(24(26,27)28)8-9-22(20)31-11-10-29-15-31/h1-13,15,33H,14H2,(H,30,34)

InChIKey:

QAEDWVBUJDPWKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cccc(CN(C(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)c4ccccc4Cl)c1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)N(Cc2cccc(c2)O)C(=O)Nc3cc(ccc3n4ccnc4)C(F)(F)F)Cl
ACDLabs 12.01	Clc1ccccc1N(Cc1cccc(O)c1)C(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F

Name:

N-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-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).