BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWE

Number of entries in BioLiP:

Chemical formula:

C16 H22 Br N3 O2

InChI:

InChI=1S/C16H22BrN3O2/c1-3-15(21)19-6-8-20(9-7-19)16(22)11-18-14-5-4-13(17)10-12(14)2/h4-5,10,18H,3,6-9,11H2,1-2H3

InChIKey:

PHVHIYQQMVEZAM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(CC1)C(=O)CNc2ccc(cc2C)Br
CACTVS 3.385	CCC(=O)N1CCN(CC1)C(=O)CNc2ccc(Br)cc2C

Name:

1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one

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).