BioLiP

PDB

BioLiP

PDB CCD ID:

BRW

Number of entries in BioLiP:

Chemical formula:

C16 H10 Br N3 O2

InChI:

InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

InChIKey:

DDLZLOKCJHBUHD-WAVHTBQISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)/C(=N\O)/C(=C/3\c4ccc(cc4NC3=O)Br)/N2
CACTVS 3.341	ON=C1C(Nc2ccccc12)=C3C(=O)Nc4cc(Br)ccc34
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=NO)C(=C3c4ccc(cc4NC3=O)Br)N2
CACTVS 3.341	O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4cc(Br)ccc34
ACDLabs 10.04	Brc1ccc\2c(c1)NC(=O)C/2=C4\C(=N\O)\c3ccccc3N4

Name:

6-BROMOINDIRUBIN-3'-OXIME;
(3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME

ChEMBL:

CHEMBL409450

DrugBank:

DB03444

ZINC:

ZINC000018128386

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).