BioLiP

PDB

BioLiP

PDB CCD ID:

KLS

Number of entries in BioLiP:

Chemical formula:

C9 H12 N4 O

InChI:

InChI=1S/C9H12N4O/c1-11-9(14)13-8(10)12-7-5-3-2-4-6-7/h2-6H,1H3,(H4,10,11,12,13,14)

InChIKey:

BBCGZOVGNWCXHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352 OpenEye OEToolkits 1.6.1	CNC(=O)NC(=N)Nc1ccccc1
ACDLabs 10.04	O=C(NC)NC(=[N@H])Nc1ccccc1

Name:

1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)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).