BioLiP

PDB

BioLiP

PDB CCD ID:

XU9

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=C(OCC)c1cnn2cccc(C#CC3CC3)c12
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3
CACTVS 3.385	CCOC(=O)c1cnn2cccc(C#CC3CC3)c12

Name:

ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).