BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASQ

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl F3 N4 O

InChI:

InChI=1S/C19H16ClF3N4O/c20-8-7-13-3-1-2-4-15(13)25-18(28)26-16-11-14(19(21,22)23)5-6-17(16)27-10-9-24-12-27/h1-6,9-12H,7-8H2,(H2,25,26,28)

InChIKey:

GSLBVRNWVUGBKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCCl)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3CCCl)c1
ACDLabs 12.01	ClCCc1ccccc1NC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F

Name:

N-[2-(2-chloroethyl)phenyl]-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).