BioLiP

PDB

BioLiP

PDB CCD ID:

A1JDG

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O

InChI:

InChI=1S/C12H17NO/c1-13-10-6-7-11-9(8-10)4-3-5-12(11)14-2/h3-5,10,13H,6-8H2,1-2H3/t10-/m0/s1

InChIKey:

VBJJOYHRWXQNFV-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@H]1CCc2c(C1)cccc2OC
CACTVS 3.385	CN[CH]1CCc2c(C1)cccc2OC
OpenEye OEToolkits 2.0.7	CNC1CCc2c(cccc2OC)C1
OpenEye OEToolkits 2.0.7	CN[C@H]1CCc2c(cccc2OC)C1

Name:

(2~{S})-5-methoxy-~{N}-methyl-1,2,3,4-tetrahydronaphthalen-2-amine

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).