BioLiP

PDB

BioLiP

PDB CCD ID:

D3B

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O4 S

InChI:

InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)

InChIKey:

ITJAYNQSUKWUOO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
OpenEye OEToolkits 2.0.6	Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C

Name:

1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

ChEMBL:

CHEMBL4286620

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).