BioLiP

PDB

BioLiP

PDB CCD ID:

YFW

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O

InChI:

InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

InChIKey:

ZSTKHSQDNIGFLM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2[nH]cc(CCN(C)C)c2c1
ACDLabs 12.01	CN(C)CCc1c[NH]c2ccc(cc21)OC
OpenEye OEToolkits 2.0.7	CN(C)CCc1c[nH]c2c1cc(cc2)OC

Name:

2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-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).