SEQ2FUN

BioLiP

PDB CCD ID: LT7
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O
InChI: InChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3
InChIKey: XQOSNFJUNZPHAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NCc1onc(n1)c2ccc(C)cc2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2nc(on2)CNC(C)C
Name:~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
ZINC: ZINC000000564327
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).