BioLiP

PDB

BioLiP

PDB CCD ID:

MQ2

Number of entries in BioLiP:

Chemical formula:

C25 H32 Br N3 O2

InChI:

InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)

InChIKey:

LULPAFAMHVUJQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br
CACTVS 3.385	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1

Name:

~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide

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).