BioLiP

PDB

BioLiP

PDB CCD ID:

P9B

Number of entries in BioLiP:

Chemical formula:

C13 H8 F5 N3 O3 S

InChI:

InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)

InChIKey:

IOSBUNBTXXXMFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N)c2ccc(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)cc2
OpenEye OEToolkits 1.7.0	c1cc(ccc1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N
CACTVS 3.370	N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1

Name:

4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide

ChEMBL:

CHEMBL316779

ZINC:

ZINC000003960038

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).