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BioLiP

PDB CCD ID: 17I
Number of entries in BioLiP: 4
Chemical formula: C13 H20 N4 O
InChI: InChI=1S/C13H20N4O/c1-4-9-7-6-8-10(5-2)11(9)16-13(18)17-12(14)15-3/h6-8H,4-5H2,1-3H3,(H4,14,15,16,17,18)
InChIKey: IFRGRUBTWVGYDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\NC)/NC(=O)Nc1c(cccc1CC)CC
CACTVS 3.385CCc1cccc(CC)c1NC(=O)NC(=N)NC
ACDLabs 12.01O=C(Nc1c(cccc1CC)CC)NC(=N)NC
OpenEye OEToolkits 2.0.7CCc1cccc(c1NC(=O)NC(=N)NC)CC
Name:N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea
ChEMBL: CHEMBL5086953
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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