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BioLiP

PDB CCD ID: A1BCM
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O
InChI: InChI=1S/C16H16N4O/c1-11-4-2-3-5-13(11)9-15-19-16(21-20-15)8-12-6-7-14(17)18-10-12/h2-7,10H,8-9H2,1H3,(H2,17,18)
InChIKey: LGBAWSHDCWXQBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Nc1ccc(cn1)Cc1nc(Cc2ccccc2C)no1
OpenEye OEToolkits 3.1.0.0Cc1ccccc1Cc2nc(on2)Cc3ccc(nc3)N
CACTVS 3.385Cc1ccccc1Cc2noc(Cc3ccc(N)nc3)n2
Name:5-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-amine
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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