BioLiP

PDB

BioLiP

PDB CCD ID:

S9W

Number of entries in BioLiP:

Chemical formula:

C25 H30 Br N3 O3

InChI:

InChI=1S/C25H30BrN3O3/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25/h1-7,16,19H,8-15,17-18H2,(H,27,31)

InChIKey:

PPXXFRMHSKGYSK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br
CACTVS 3.385	Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1

Name:

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