BioLiP

PDB

BioLiP

PDB CCD ID:

8Z7

Number of entries in BioLiP:

Chemical formula:

C20 H22 F3 N3 O

InChI:

InChI=1S/C20H22F3N3O/c21-20(22,23)16-7-4-8-18(13-16)25-19(27)24-17-9-11-26(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H2,24,25,27)

InChIKey:

MXZRHPHRSQJCML-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CN2CCC(CC2)NC(=O)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2)Cc3ccccc3)c1
ACDLabs 12.01	C3C(NC(=O)Nc1cc(C(F)(F)F)ccc1)CCN(Cc2ccccc2)C3

Name:

N-(1-benzylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea

ChEMBL:

CHEMBL4086524

ZINC:

ZINC000006730838

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).