BioLiP

PDB

BioLiP

PDB CCD ID:

4XD

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O

InChI:

InChI=1S/C12H18N2O/c1-15-8-7-14-6-5-10-3-2-4-12(13)11(10)9-14/h2-4H,5-9,13H2,1H3

InChIKey:

IJXQCLYAKMPTMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COCCN1CCc2cccc(c2C1)N
CACTVS 3.385	COCCN1CCc2cccc(N)c2C1
ACDLabs 12.01	C1N(Cc2c(C1)cccc2N)CCOC

Name:

2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine

ZINC:

ZINC000379737629

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).