BioLiP

PDB

BioLiP

PDB CCD ID:

TU0

Number of entries in BioLiP:

Chemical formula:

C8 H7 Br O4 S

InChI:

InChI=1S/C8H7BrO4S/c9-7-1-2-8(10)6(5-7)3-4-14(11,12)13/h1-5,10H,(H,11,12,13)/b4-3+

InChIKey:

UHSWOANMCMMEKU-ONEGZZNKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(Br)cc1\C=C\[S](O)(=O)=O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1Br)/C=C/S(=O)(=O)O)O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1Br)C=CS(=O)(=O)O)O
CACTVS 3.385	Oc1ccc(Br)cc1C=C[S](O)(=O)=O
ACDLabs 12.01	Brc1cc(\C=C\S(=O)(=O)O)c(O)cc1

Name:

(E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID

ChEMBL:

CHEMBL4094756

ZINC:

ZINC000098209466

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).