BioLiP

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●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB

BioLiP

PDB CCD ID:

4XK

Number of entries in BioLiP:

Chemical formula:

C17 H26 N2 O2

InChI:

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

InChIKey:

LJEGYFBKFOMGEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cccc2CN(CCCOC3CCOCC3)CCc12
ACDLabs 12.01	C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3
OpenEye OEToolkits 1.9.2	c1cc2c(c(c1)N)CCN(C2)CCCOC3CCOCC3

Name:

2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine

ZINC:

ZINC000584905136

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).

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).

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