BioLiP

PDB

BioLiP

PDB CCD ID:

TI9

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2

InChI:

InChI=1S/C11H12N2/c1-3-10(9-12-7-1)5-6-11-4-2-8-13-11/h1,3,7,9,11,13H,2,4,8H2/t11-/m0/s1

InChIKey:

YOOCTKCKTOXZCT-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CCNC1C#Cc2cnccc2
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C#C[C@@H]2CCCN2
CACTVS 3.385	C1CN[CH](C1)C#Cc2cccnc2
CACTVS 3.385	C1CN[C@@H](C1)C#Cc2cccnc2
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C#CC2CCCN2

Name:

3-[(2S)-pyrrolidin-2-ylethynyl]pyridine

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).