BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXB

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O

InChI:

InChI=1S/C9H13NO/c1-2-9(11)7-10-5-3-8(9)4-6-10/h1,8,11H,3-7H2/t9-/m1/s1

InChIKey:

YRTHQTAVIFQEEG-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C]1(CN2CCC1CC2)C#C
OpenEye OEToolkits 2.0.7	C#CC1(CN2CCC1CC2)O
CACTVS 3.385	O[C@@]1(CN2CCC1CC2)C#C
OpenEye OEToolkits 2.0.7	C#C[C@]1(CN2CCC1CC2)O

Name:

(3~{R})-3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol

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).