BioLiP

PDB

BioLiP

PDB CCD ID:

G9U

Number of entries in BioLiP:

Chemical formula:

C20 H18 Br N O

InChI:

InChI=1S/C20H18BrNO/c21-16-8-9-17-15(12-22-19(17)11-16)10-14-6-3-5-13-4-1-2-7-18(13)20(14)23/h1-2,4,7-9,11-12,14,22H,3,5-6,10H2/t14-/m1/s1

InChIKey:

UKUKRDMWVWUMNY-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCCC(C2=O)Cc3c[nH]c4c3ccc(c4)Br
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCC[C@@H](C2=O)Cc3c[nH]c4c3ccc(c4)Br
CACTVS 3.385	Brc1ccc2c(C[CH]3CCCc4ccccc4C3=O)c[nH]c2c1
CACTVS 3.385	Brc1ccc2c(C[C@H]3CCCc4ccccc4C3=O)c[nH]c2c1

Name:

(6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

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).