BioLiP

PDB

BioLiP

PDB CCD ID:

S9Z

Number of entries in BioLiP:

Chemical formula:

C25 H30 Br N3 O3

InChI:

InChI=1S/C25H30BrN3O3/c1-3-25(4-2,18-30)24(32)27-22-7-5-6-20(16-22)23(31)29-14-12-28(13-15-29)17-19-8-10-21(26)11-9-19/h5-11,16,18H,3-4,12-15,17H2,1-2H3,(H,27,32)

InChIKey:

OHVWTLFLVCPRSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.7	CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br

Name:

~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-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).