BioLiP

PDB

BioLiP

PDB CCD ID:

BRY

Number of entries in BioLiP:

Chemical formula:

C16 H9 Br N2 O2

InChI:

InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-

InChIKey:

IEQQJQHHJMQETK-YPKPFQOOSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C/4c1ccccc1NC\4=C3/c2cc(Br)ccc2NC3=O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)Br)N2
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)Br)/N2
CACTVS 3.341	Brc1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1
CACTVS 3.341	Brc1ccc2NC(=O)/C(=C/3Nc4ccccc4C/3=O)c2c1

Name:

(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE

ChEMBL:

CHEMBL1231469

DrugBank:

DB07493

ZINC:

ZINC000100035566

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).