BioLiP

PDB

BioLiP

PDB CCD ID:

O5V

Number of entries in BioLiP:

Chemical formula:

C25 H26 Br N3 O4

InChI:

InChI=1S/C25H26BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h3-10,12,20H,2,11,13-16H2,1H3,(H,27,30)

InChIKey:

BREYPSKQQKWWJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3CC=C(C3)c4ccccc4)Br
CACTVS 3.385	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4
ACDLabs 12.01	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4CC=C(c3ccccc3)C4)=O

Name:

2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide

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).