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BioLiP

PDB CCD ID: 3G3
Number of entries in BioLiP: 3
Chemical formula: C11 H9 N5 O2
InChI: InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
InChIKey: DEOJDUHRJBKATO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3
ACDLabs 10.04O=C1N(C(=O)c2ccccc12)CCc3nnnn3
Name:2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
ChEMBL: CHEMBL1213406
DrugBank: DB07055
ZINC: ZINC000004206703
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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