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BioLiP

PDB CCD ID: LV9
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O2
InChI: InChI=1S/C18H21N3O2/c22-17(20-16-7-4-10-19-14-16)21-18(8-11-23-12-9-18)13-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H2,20,21,22)
InChIKey: QJWPFRCAJGJSOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1cccnc1)NC2(CCOCC2)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2(CCOCC2)NC(=O)Nc3cccnc3
ACDLabs 12.01O=C(NC1(CCOCC1)Cc1ccccc1)Nc1cccnc1
Name:N-(4-benzyloxan-4-yl)-N'-(pyridin-3-yl)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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