BioLiP

PDB

BioLiP

PDB CCD ID:

VZD

Number of entries in BioLiP:

Chemical formula:

C15 H17 F N4 O5 S2

InChI:

InChI=1S/C15H17FN4O5S2/c16-11-1-3-12(4-2-11)19-15(21)18-9-10-26(22,23)20-13-5-7-14(8-6-13)27(17,24)25/h1-8,20H,9-10H2,(H2,17,24,25)(H2,18,19,21)

InChIKey:

RNTJUUSYPCOMRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(c1ccc(F)cc1)C(NCCS(Nc2ccc(cc2)S(N)(=O)=O)(=O)=O)=O
CACTVS 3.385	N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccc(F)cc2)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N)F

Name:

4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide

ChEMBL:

CHEMBL4781400

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).