SEQ2FUN

BioLiP

PDB CCD ID: A1AIU
Number of entries in BioLiP: 2
Chemical formula: C15 H12 N4 O
InChI: InChI=1S/C15H12N4O/c20-14(10-15-16-18-19-17-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17,18,19)
InChIKey: DBJJJEXQJNIRIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Cc1n[NH]nn1)c1ccc(cc1)c1ccccc1
CACTVS 3.385O=C(Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C(=O)Cc3n[nH]nn3
Name:1-([1,1'-biphenyl]-4-yl)-2-(2H-tetrazol-5-yl)ethan-1-one
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).