BioLiP

PDB

BioLiP

PDB CCD ID:

BB3

Number of entries in BioLiP:

Chemical formula:

C19 H17 Br2 N O5 S

InChI:

InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3

InChIKey:

FEYGJZKVMASWJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br
CACTVS 3.341	CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C
ACDLabs 10.04	Brc1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(=O)(=O)N(C)C

Name:

3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE

DrugBank:

DB04142

ZINC:

ZINC000014881085

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).