BioLiP

PDB

BioLiP

PDB CCD ID:

PYV

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br N2 O2 S

InChI:

InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2

InChIKey:

GJSDYQXOSHKOGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCc3ccccn3
CACTVS 3.370	Brc1ccc(c2ccccc12)[S](=O)(=O)NCc3ccccn3

Name:

4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide;
Pyrabactin

ChEMBL:

CHEMBL1235543

ZINC:

ZINC000000864555

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).