BioLiP

PDB

BioLiP

PDB CCD ID:

XF0

Number of entries in BioLiP:

Chemical formula:

C12 H16 Br N O2

InChI:

InChI=1S/C12H16BrNO2/c1-3-6-14-12(15)8-16-10-4-5-11(13)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)

InChIKey:

MHJQFKQGSAFLRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCNC(=O)COc1ccc(Br)c(C)c1
OpenEye OEToolkits 2.0.7	CCCNC(=O)COc1ccc(c(c1)C)Br

Name:

2-(4-bromanyl-3-methyl-phenoxy)-~{N}-propyl-ethanamide

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).