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BioLiP Library

PDB CCD ID: XU9
Number of entries in BioLiP: 1
Chemical formula: C15 H14 N2 O2
InChI: InChI=1S/C15H14N2O2/c1-2-19-15(18)13-10-16-17-9-3-4-12(14(13)17)8-7-11-5-6-11/h3-4,9-11H,2,5-6H2,1H3
InChIKey: JXKYSMBFBAAONQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC)c1cnn2cccc(C#CC3CC3)c12
OpenEye OEToolkits 2.0.7CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3
CACTVS 3.385CCOC(=O)c1cnn2cccc(C#CC3CC3)c12
Name:ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
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)(download the PDF file).
  • 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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