BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5N

Number of entries in BioLiP:

Chemical formula:

C18 H15 Br2 N O2

InChI:

InChI=1S/C18H15Br2NO2/c1-8(2)21-12-4-3-5-13(22)15(12)16-17(21)10-6-9(19)7-11(20)14(10)18(16)23/h6-8H,3-5H2,1-2H3

InChIKey:

FFPSEOWYNKGJEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)n1c2CCCC(=O)c2c3C(=O)c4c(Br)cc(Br)cc4c13
OpenEye OEToolkits 2.0.7	CC(C)n1c2c(c3c1-c4cc(cc(c4C3=O)Br)Br)C(=O)CCC2

Name:

1,3-bis(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).