BioLiP

PDB

BioLiP

PDB CCD ID:

2RV

Number of entries in BioLiP:

Chemical formula:

C16 H20 F3 N3 O3

InChI:

InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)

InChIKey:

AAJMQTLFRTZCJK-UHFFFAOYSA-N

SMILES:

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

Name:

1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

ChEMBL:

CHEMBL1258904

ZINC:

ZINC000036388980

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).