BioLiP

PDB

BioLiP

PDB CCD ID:

X44

Number of entries in BioLiP:

Chemical formula:

C16 H15 N5 O5 S3

InChI:

InChI=1S/C16H15N5O5S3/c17-15-14(13(22)9-1-5-11(6-2-9)28(18,23)24)27-16(21-15)20-10-3-7-12(8-4-10)29(19,25)26/h1-8H,17H2,(H,20,21)(H2,18,23,24)(H2,19,25,26)

InChIKey:

AIINAKYQKGXDFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
OpenEye OEToolkits 1.7.0	c1cc(ccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N
CACTVS 3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc(cc3)[S](N)(=O)=O

Name:

4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

ChEMBL:

CHEMBL2377821

ZINC:

ZINC000095920731

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).