BioLiP

PDB

BioLiP

PDB CCD ID:

0TJ

Number of entries in BioLiP:

Chemical formula:

C15 H15 Br4 N3 O3

InChI:

InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25)

InChIKey:

WSKNAZVGFRRIPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br
ACDLabs 12.01	O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1
CACTVS 3.385	OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12

Name:

N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide

ZINC:

ZINC000098207866

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).