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BioLiP

PDB CCD ID: AGB
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N5 O
InChI: InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/t13-,14+,15-,19-
InChIKey: YQPLKJCBEOVDBS-CSVIQDERSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3
CACTVS 3.341NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
ACDLabs 10.04O=C(NCc1ccc(NC(=[N@H])N)cc1)NC24CC3CC(CC(C2)C3)C4
Name:N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA
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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