BioLiP

PDB

BioLiP

PDB CCD ID:

XRG

Number of entries in BioLiP:

Chemical formula:

C4 H10 N4 O

InChI:

InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)

InChIKey:

KGCIDHJBLPVUNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(NC)NC(=O)NC
OpenEye OEToolkits 1.5.0	[H]/N=C(\NC)/NC(=O)NC
CACTVS 3.341	CNC(=N)NC(=O)NC
ACDLabs 10.04	O=C(NC)NC(=[N@H])NC

Name:

1-methyl-3-(N-methylcarbamimidoyl)urea

ChEMBL:

CHEMBL1236848

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).