BioLiP

PDB

BioLiP

PDB CCD ID:

RV5

Number of entries in BioLiP:

Chemical formula:

C14 H17 N5 O2 S

InChI:

InChI=1S/C14H17N5O2S/c20-13(19-6-2-1-3-7-19)9-15-14(21)16-10-4-5-11-12(8-10)22-18-17-11/h4-5,8H,1-3,6-7,9H2,(H2,15,16,21)

InChIKey:

MYTRGTBDVGKKRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCC(=O)N1CCCCC1)Nc2ccc3nnsc3c2
OpenEye OEToolkits 2.0.7	c1cc2c(cc1NC(=O)NCC(=O)N3CCCCC3)snn2

Name:

N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea also called unc-2327;
1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxidanylidene-2-piperidin-1-yl-ethyl)urea

ChEMBL:

CHEMBL2325198

ZINC:

ZINC000095581007

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).