BioLiP

PDB

BioLiP

PDB CCD ID:

8JS

Number of entries in BioLiP:

Chemical formula:

C13 H12 F N3 O2 S2

InChI:

InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)

InChIKey:

VUDOFEJVAFMLEC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(ccc1NC(Nc2ccc(cc2)S(N)(=O)=O)=S)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F
CACTVS 3.385	N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1

Name:

4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide

ChEMBL:

CHEMBL4209613

ZINC:

ZINC000000143346

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).