BioLiP

PDB

BioLiP

PDB CCD ID:

KTD

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 O2 S

InChI:

InChI=1S/C15H12N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8H,9H2,(H2,16,17,21)

InChIKey:

PKHSKYFMULMNOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(NCC(=O)c1ccccc1)Nc2ccc3nnsc3c2
ACDLabs 12.01	O=C(c1ccccc1)CNC(=O)Nc2ccc3nnsc3c2
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(=O)CNC(=O)Nc2ccc3c(c2)snn3

Name:

1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea

ChEMBL:

CHEMBL2325183

ZINC:

ZINC000095580884

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).