BioLiP

PDB

BioLiP

PDB CCD ID:

ZLL

Number of entries in BioLiP:

Chemical formula:

C19 H20 Br F2 N3 O

InChI:

InChI=1S/C19H20BrF2N3O/c20-16-3-1-14(2-4-16)12-23-19(26)25-7-5-24(6-8-25)13-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2,(H,23,26)

InChIKey:

HRSJZGGIFGZVFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNC(=O)N2CCN(CC2)Cc3cc(cc(c3)F)F)Br

Name:

4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide

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).