BioLiP

PDB

BioLiP

PDB CCD ID:

4XM

Number of entries in BioLiP:

Chemical formula:

C17 H26 N2 O2

InChI:

InChI=1S/C17H26N2O2/c18-17-4-1-3-14-5-9-19(13-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2

InChIKey:

XCARWFGYJXOJRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cccc2CCN(CCCOC3CCOCC3)Cc12
ACDLabs 12.01	C1N(Cc2c(C1)cccc2N)CCCOC3CCOCC3
OpenEye OEToolkits 1.9.2	c1cc2c(c(c1)N)CN(CC2)CCCOC3CCOCC3

Name:

2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

ZINC:

ZINC000584905172

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).