BioLiP

PDB

BioLiP

PDB CCD ID:

4XG

Number of entries in BioLiP:

Chemical formula:

C14 H23 N3

InChI:

InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3

InChIKey:

HWRKGGXCPROGGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCCN1CCc2cccc(N)c2C1
OpenEye OEToolkits 1.9.2	CN(C)CCCN1CCc2cccc(c2C1)N
ACDLabs 12.01	C1N(Cc2c(C1)cccc2N)CCCN(C)C

Name:

2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

ZINC:

ZINC000310029372

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).