BioLiP

PDB

BioLiP

PDB CCD ID:

UE7

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O3 S

InChI:

InChI=1S/C9H13N3O3S/c1-2-11-9(13)12-7-3-5-8(6-4-7)16(10,14)15/h3-6H,2H2,1H3,(H2,10,14,15)(H2,11,12,13)

InChIKey:

MMKFCCLMBRGOIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CCNC(=O)Nc1ccc(cc1)S(=O)(=O)N

Name:

1-ethyl-3-(4-sulfamoylphenyl)urea;
4-(3-ethylureido)benzenesulfonamide

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).