BioLiP

PDB

BioLiP

PDB CCD ID:

A1ITG

Number of entries in BioLiP:

Chemical formula:

C18 H13 Br4 N O2

InChI:

InChI=1S/C18H13Br4NO2/c1-6(2)23-7-4-3-5-8(24)9(7)12-17(23)10-11(18(12)25)14(20)16(22)15(21)13(10)19/h6H,3-5H2,1-2H3

InChIKey:

HCEYYNWPRCEIOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)n1c2c(c3c1-c4c(c(c(c(c4Br)Br)Br)Br)C3=O)C(=O)CCC2
CACTVS 3.385	CC(C)n1c2CCCC(=O)c2c3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4c13

Name:

1,2,3,4-tetrakis(bromanyl)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-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).