BioLiP

PDB

BioLiP

PDB CCD ID:

ER4

Number of entries in BioLiP:

Chemical formula:

C25 H30 N2 O3

InChI:

InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1

InChIKey:

HVIKCINYHLGLMN-RUZDIDTESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4
CACTVS 3.370	COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
OpenEye OEToolkits 1.7.6	COCCCOc1ccc(c(n1)Cc2ccccc2)C#CC3(CN4CCC3CC4)O
CACTVS 3.370	COCCCOc1ccc(C#C[C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
OpenEye OEToolkits 1.7.6	COCCCOc1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4)O

Name:

(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol

ChEMBL:

CHEMBL258503

ZINC:

ZINC000003817776

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).