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BioLiP

PDB CCD ID: 0GW
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N4 O2
InChI: InChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18)
InChIKey: RHTTUBBYQVKYBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1nc(cc2ccccc12)C3=NNC(=O)N3
OpenEye OEToolkits 2.0.7CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3
ACDLabs 12.01CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1
Name:5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL: CHEMBL5073944
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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