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BioLiP

PDB CCD ID: FD7
Number of entries in BioLiP: 9
Chemical formula: C14 H22 N4 O
InChI: InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)
InChIKey: VHGRQUGTHVVVTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)NC(=N)NCC)CC
OpenEye OEToolkits 2.0.6[H]/N=C(/NCC)\NC(=O)Nc1c(cccc1CC)CC
CACTVS 3.385CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
Name:N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
ChEMBL: CHEMBL5082711
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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