BioLiP

PDB

BioLiP

PDB CCD ID:

4VU

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2

InChI:

InChI=1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/t12-/m1/s1

InChIKey:

YJYPZLAZNIGNRP-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cnc1)C2CC3CCN2CC3
CACTVS 3.385	C1CN2CCC1C[CH]2c3cccnc3
ACDLabs 12.01	c1cncc(c1)C2N3CCC(C2)CC3
CACTVS 3.385	C1CN2CCC1C[C@@H]2c3cccnc3
OpenEye OEToolkits 1.9.2	c1cc(cnc1)[C@H]2CC3CCN2CC3

Name:

(2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane

ZINC:

ZINC000003828421

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).