BioLiP

PDB

BioLiP

PDB CCD ID:

A1EK8

Number of entries in BioLiP:

Chemical formula:

C13 H21 N O2

InChI:

InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3/t11-/m1/s1

InChIKey:

MLYCFWZIAJAIGW-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](N)Cc1cc(OC)c(C)cc1OC
OpenEye OEToolkits 2.0.7	CC[C@H](Cc1cc(c(cc1OC)C)OC)N
OpenEye OEToolkits 2.0.7	CCC(Cc1cc(c(cc1OC)C)OC)N
CACTVS 3.385	CC[CH](N)Cc1cc(OC)c(C)cc1OC

Name:

(2~{R})-1-(2,5-dimethoxy-4-methyl-phenyl)butan-2-amine

ChEMBL:

CHEMBL433696

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).