BioLiP

PDB

BioLiP

PDB CCD ID:

WJE

Number of entries in BioLiP:

Chemical formula:

C19 H13 Br2 N O3

InChI:

InChI=1S/C19H13Br2NO3/c20-13-8-15-16(17(21)18(13)24)11-6-7-14(23)12(19(11)25-15)9-22-10-4-2-1-3-5-10/h1-5,8-9,22,24H,6-7H2

InChIKey:

PWVSFUXHEKWYBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c1Br
CACTVS 3.385	Oc1c(Br)cc2oc3c(CCC(=O)\C3=C/Nc4ccccc4)c2c1Br
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O

Name:

(4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-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).