BioLiP

PDB

BioLiP

PDB CCD ID:

GZH

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl F3 N3 O3 S

InChI:

InChI=1S/C16H15ClF3N3O3S/c17-14-6-3-11(9-13(14)16(18,19)20)23-15(24)22-8-7-10-1-4-12(5-2-10)27(21,25)26/h1-6,9H,7-8H2,(H2,21,25,26)(H2,22,23,24)

InChIKey:

FBVAPDWPSNARKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCNC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)S(=O)(=O)N

Name:

1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea

ChEMBL:

CHEMBL4457039

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).