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BioLiP

PDB CCD ID: X8I
Number of entries in BioLiP: 1
Chemical formula: C17 H13 N3 O2
InChI: InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)
InChIKey: UWWPFTOELGGCIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O
ACDLabs 10.04O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
CACTVS 3.352CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
Name:7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
ZINC: ZINC000058651001
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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