BioLiP

PDB

BioLiP

PDB CCD ID:

W3Q

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O2

InChI:

InChI=1S/C9H12N2O2/c1-13-8-5-3-2-4-7(8)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)

InChIKey:

BKNUTQQQAPBRAR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccccc1CNC(=O)N
ACDLabs 12.01 CACTVS 3.385	COc1ccccc1CNC(N)=O

Name:

N-[(2-methoxyphenyl)methyl]urea

ZINC:

ZINC000001403447

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).