BioLiP

PDB

BioLiP

PDB CCD ID:

O5N

Number of entries in BioLiP:

Chemical formula:

C16 H19 F N4 O3 S

InChI:

InChI=1S/C16H19FN4O3S/c17-15-7-2-1-4-12(15)11-19-8-9-20-16(22)21-13-5-3-6-14(10-13)25(18,23)24/h1-7,10,19H,8-9,11H2,(H2,18,23,24)(H2,20,21,22)

InChIKey:

YRJULALGRMXJEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)c1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CNCCNC(=O)Nc2cccc(c2)S(=O)(=O)N)F

Name:

1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea

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).