BioLiP

PDB

BioLiP

PDB CCD ID:

QSM

Number of entries in BioLiP:

Chemical formula:

C24 H30 N2 O2

InChI:

InChI=1S/C24H30N2O2/c1-15(2)23-19-13-17(16-9-11-25-12-10-16)5-7-20(19)26-24(23)18-6-8-21(27-3)22(14-18)28-4/h5-8,13-16,25-26H,9-12H2,1-4H3

InChIKey:

XKWJVTCJPRLPJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1OC)c2[nH]c3ccc(cc3c2C(C)C)C4CCNCC4
ACDLabs 12.01	N4CCC(c3cc2c(nc(c1cc(c(OC)cc1)OC)c2C(C)C)cc3)CC4
OpenEye OEToolkits 2.0.7	CC(C)c1c2cc(ccc2[nH]c1c3ccc(c(c3)OC)OC)C4CCNCC4

Name:

2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole

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).