BioLiP

PDB

BioLiP

PDB CCD ID:

E5S

Number of entries in BioLiP:

Chemical formula:

C26 H31 N3 O3

InChI:

InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1

InChIKey:

NDEOTZXSBKCQLS-RMTZWNOUSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
CACTVS 3.370	CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
ACDLabs 12.01	OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5
OpenEye OEToolkits 1.7.6	COC1CN(CC1O)c2ccc(c(n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O
OpenEye OEToolkits 1.7.6	CO[C@H]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C@]4(CN5CCC4CC5)O

Name:

(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol

ChEMBL:

CHEMBL258717

ZINC:

ZINC000029055810

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).