BioLiP

PDB

BioLiP

PDB CCD ID:

2RU

Number of entries in BioLiP:

Chemical formula:

C17 H22 F3 N3 O2

InChI:

InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25)

InChIKey:

KKMHGEIPUCNGMV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.7.6	CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F)(F)F
ACDLabs 12.01	O=C(N2CCC(NC(=O)Nc1ccc(cc1)C(F)(F)F)CC2)C(C)C

Name:

1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

ChEMBL:

CHEMBL3327064

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).