BioLiP

PDB

BioLiP

PDB CCD ID:

4XL

Number of entries in BioLiP:

Chemical formula:

C16 H25 N3 O

InChI:

InChI=1S/C16H25N3O/c17-16-4-1-3-14-5-8-19(13-15(14)16)7-2-6-18-9-11-20-12-10-18/h1,3-4H,2,5-13,17H2

InChIKey:

NKWZUNXHZAHVHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1N(Cc2c(C1)cccc2N)CCCN3CCOCC3
OpenEye OEToolkits 1.9.2	c1cc2c(c(c1)N)CN(CC2)CCCN3CCOCC3
CACTVS 3.385	Nc1cccc2CCN(CCCN3CCOCC3)Cc12

Name:

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

ZINC:

ZINC000082790080

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).