BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYC

Number of entries in BioLiP:

Chemical formula:

C15 H11 Br N2 O3

InChI:

InChI=1S/C15H11BrN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)

InChIKey:

ICZMDDCYEUQOMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)NCc3cc(ccc3O)Br)C(=O)NC2=O
CACTVS 3.385	Oc1ccc(Br)cc1CNc2cccc3C(=O)NC(=O)c23
ACDLabs 14.52	Brc1cc(CNc2cccc3C(=O)NC(=O)c32)c(O)cc1

Name:

4-{[(5-bromo-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione

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).