BioLiP

PDB

BioLiP

PDB CCD ID:

N71

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O4 S

InChI:

InChI=1S/C13H15N3O4S/c1-10-9-12(16-20-10)15-13(17)14-7-8-21(18,19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)

InChIKey:

XVQVTCYUFZRWGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2
CACTVS 3.385	Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
ACDLabs 12.01	N(CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O

Name:

N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea

ZINC:

ZINC000056328503

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).