BioLiP

PDB

BioLiP

PDB CCD ID:

3UL

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 N3 O

InChI:

InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)

InChIKey:

DWFGGOFPIISJIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3
ACDLabs 12.01	FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3ccncc3
CACTVS 3.385	FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1

Name:

N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide

ChEMBL:

CHEMBL4064277

ZINC:

ZINC000000150552

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).