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BioLiP

PDB CCD ID: X8D
Number of entries in BioLiP: 1
Chemical formula: C11 H9 N3 O
InChI: InChI=1S/C11H9N3O/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
InChIKey: VPUMZLVLKCMKFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1=CC2=NNC(=O)N2c3c1cccc3
CACTVS 3.352CC1=CC2=NNC(=O)N2c3ccccc13
ACDLabs 10.04O=C1N2c3c(C(=CC2=NN1)C)cccc3
Name:5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
ChEMBL: CHEMBL487274
ZINC: ZINC000045498142
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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