BioLiP

PDB

BioLiP

PDB CCD ID:

O5K

Number of entries in BioLiP:

Chemical formula:

C16 H19 F N4 O3 S

InChI:

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

InChIKey:

SFIBCLIKHLLFJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N)F
CACTVS 3.385	N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1

Name:

1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-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).