BioLiP

PDB

BioLiP

PDB CCD ID:

MB2

Number of entries in BioLiP:

Chemical formula:

C12 H11 F N4 O5 S2

InChI:

InChI=1S/C12H11FN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18)

InChIKey:

IQSPZQMMEJIGTG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(F)cc1)cc2)N
CACTVS 3.370	N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(F)cc2)cn1
OpenEye OEToolkits 1.7.6	c1cc(ccc1F)S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N

Name:

5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide

ChEMBL:

CHEMBL3354129

ZINC:

ZINC000098209165

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).