BioLiP

PDB

BioLiP

PDB CCD ID:

8J1

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O

InChI:

InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)

InChIKey:

XVIFXVGFIDKFPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
OpenEye OEToolkits 2.0.6	Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N
ACDLabs 12.01	Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC

Name:

4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine

ChEMBL:

CHEMBL4086610

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).