BioLiP

PDB

BioLiP

PDB CCD ID:

W9L

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O

InChI:

InChI=1S/C13H14N2O/c1-2-14-13(16)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H2,14,15,16)

InChIKey:

SMNYGFHWZXVHCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCNC(=O)Nc1cccc2c1cccc2
CACTVS 3.385	CCNC(=O)Nc1cccc2ccccc12
ACDLabs 12.01	O=C(NCC)Nc2cccc1ccccc12

Name:

1-ethyl-3-naphthalen-1-ylurea

ZINC:

ZINC000000395065

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).