BioLiP

PDB

BioLiP

PDB CCD ID:

6S7

Number of entries in BioLiP:

Chemical formula:

C16 H26 N4 O

InChI:

InChI=1S/C16H26N4O/c1-19(2)3-4-21-16-6-15(9-18-10-16)20-11-13-5-14(12-20)8-17-7-13/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3/t13-,14+

InChIKey:

YXMGPQOPWMCEQM-OKILXGFUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CN(C)CCOc1cc(cnc1)N2CC3CC(C2)CNC3
CACTVS 3.385	CN(C)CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2
OpenEye OEToolkits 2.0.5	CN(C)CCOc1cc(cnc1)N2C[C@@H]3C[C@H](C2)CNC3
CACTVS 3.385	CN(C)CCOc1cncc(c1)N2C[C@H]3CNC[C@H](C3)C2

Name:

2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine;
2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine

ZINC:

ZINC000203709712

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).