BioLiP

PDB

BioLiP

PDB CCD ID:

O67

Number of entries in BioLiP:

Chemical formula:

C19 H21 Br N4 O5

InChI:

InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)

InChIKey:

NYUIRHGUWQWWSY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3
ACDLabs 12.01	CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br

Name:

N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-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).