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BioLiP

PDB CCD ID: YE5
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N4 O2
InChI: InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)
InChIKey: XRDCFDYQIVETFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C
Name:1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
ChEMBL: CHEMBL4206032
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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