BioLiP

PDB

BioLiP

PDB CCD ID:

VTR

Number of entries in BioLiP:

Chemical formula:

C22 H20 Br2 N2 O6

InChI:

InChI=1S/C22H20Br2N2O6/c23-16-15(17(24)20(29)21(30)19(16)28)18(27)14-10-12-9-11(3-4-13(12)32-14)22(31)25-5-8-26-6-1-2-7-26/h3-4,9-10,28-30H,1-2,5-8H2,(H,25,31)

InChIKey:

IZFDDCJWJDARBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c(c(c(c(c4Br)O)O)O)Br
CACTVS 3.385	Oc1c(O)c(Br)c(c(Br)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4

Name:

2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-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).