BioLiP

PDB

BioLiP

PDB CCD ID:

S9V

Number of entries in BioLiP:

Chemical formula:

C11 H15 Cl N2 O2

InChI:

InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-8(12)4-6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)

InChIKey:

DBHMCYWQGLNEQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(CO)NC(=O)Nc1ccc(cc1)Cl
CACTVS 3.385	CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1

Name:

1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea

ZINC:

ZINC000000395845

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).