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BioLiP

PDB CCD ID: XRG
Number of entries in BioLiP: 7
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:
SoftwareSMILES
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 3.341CNC(=N)NC(=O)NC
ACDLabs 10.04O=C(NC)NC(=[N@H])NC
Name:1-methyl-3-(N-methylcarbamimidoyl)urea
ChEMBL: CHEMBL1236848
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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