BioLiP

PDB

BioLiP

PDB CCD ID:

A1BNX

Number of entries in BioLiP:

Chemical formula:

C24 H18 Cl F3 N4 O2

InChI:

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

InChIKey:

VZCCVRYFCXBWQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)NC(=O)N(Cc2cccc(c2)O)c3cc(ccc3n4ccnc4)C(F)(F)F)Cl
CACTVS 3.385	Oc1cccc(CN(C(=O)Nc2ccccc2Cl)c3cc(ccc3n4ccnc4)C(F)(F)F)c1
ACDLabs 14.52	Clc1ccccc1NC(=O)N(Cc1cccc(O)c1)c1cc(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).