BioLiP

PDB

BioLiP

PDB CCD ID:

A1IGN

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O

InChI:

InChI=1S/C9H12N2O/c1-11(9(10)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,12)

InChIKey:

KDLKRQZILLTMDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(Cc1ccccc1)C(=O)N
CACTVS 3.385	CN(Cc1ccccc1)C(N)=O

Name:

1-methyl-1-(phenylmethyl)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).