BioLiP

PDB

BioLiP

PDB CCD ID:

Q1G

Number of entries in BioLiP:

Chemical formula:

C17 H15 Br N2 O4 S

InChI:

InChI=1S/C17H15BrN2O4S/c18-12-3-5-15(22)16(9-12)25(23,24)20-13-8-11(2-4-14(13)21)17(10-19)6-1-7-17/h2-5,8-9,20-22H,1,6-7H2

InChIKey:

DMCFTKWJTBOJFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N
ACDLabs 12.01	c1(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC2)C#N)ccc3O)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C2(CCC2)C#N)NS(=O)(=O)c3cc(ccc3O)Br)O

Name:

5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide

ChEMBL:

CHEMBL4470498

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).