BioLiP

PDB

BioLiP

PDB CCD ID:

A1JCI

Number of entries in BioLiP:

Chemical formula:

C9 H12 Cl N O

InChI:

InChI=1S/C9H12ClNO/c10-4-3-9(12)7-11-5-1-8(9)2-6-11/h8,12H,1-2,5-7H2/t9-/m1/s1

InChIKey:

IDDQVUITPVBTJK-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CN2CCC1[C@](C2)(C#CCl)O
CACTVS 3.385	O[C]1(CN2CCC1CC2)C#CCl
OpenEye OEToolkits 2.0.7	C1CN2CCC1C(C2)(C#CCl)O
CACTVS 3.385	O[C@@]1(CN2CCC1CC2)C#CCl

Name:

(3~{R})-3-(2-chloranylethynyl)-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).