BioLiP

PDB

BioLiP

PDB CCD ID:

ZQM

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O S

InChI:

InChI=1S/C10H14N2OS/c1-7(2)14-9-6-4-3-5-8(9)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)

InChIKey:

JMNHFNZOQMCQHZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Sc1ccccc1NC(=O)N
ACDLabs 12.01 CACTVS 3.385	CC(C)Sc1ccccc1NC(N)=O

Name:

N-{2-[(propan-2-yl)sulfanyl]phenyl}urea

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).