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BioLiP

PDB CCD ID: XFY
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N5 O2
InChI: InChI=1S/C17H15N5O2/c1-23-12-7-11(8-13(9-12)24-2)19-16-17-21-18-10-22(17)15-6-4-3-5-14(15)20-16/h3-10H,1-2H3,(H,19,20)
InChIKey: UWXDWSPCLZGLPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1)OC)Nc2c3nncn3c4ccccc4n2
CACTVS 3.385COc1cc(Nc2nc3ccccc3n4cnnc24)cc(OC)c1
ACDLabs 12.01COc1cc(cc(OC)c1)Nc1nc2ccccc2n2cnnc12
Name:(10S)-N-(3,5-dimethoxyphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
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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