SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C17 H12 Br2 O4

InChI:

InChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3

InChIKey:

FEXBXMFVRKZOOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1oc2cc(O)ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
OpenEye OEToolkits 2.0.7	CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3)Br)O)Br

Name:

[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone

ChEMBL:

ZINC:

ZINC000038518209

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).