BioLiP

PDB

BioLiP

PDB CCD ID:

L8F

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 O2

InChI:

InChI=1S/C19H26N4O2/c1-14(24)20-7-6-16-12-21-19-17(4-3-5-18(16)19)13-22-8-10-23(11-9-22)15(2)25/h3-5,12,21H,6-11,13H2,1-2H3,(H,20,24)

InChIKey:

KKPILUQDBWPVTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCCc1c[nH]c2c(CN3CCN(CC3)C(C)=O)cccc12
ACDLabs 12.01	CC(=O)NCCc1c[NH]c2c(CN3CCN(CC3)C(C)=O)cccc21
OpenEye OEToolkits 2.0.7	CC(=O)NCCc1c[nH]c2c1cccc2CN3CCN(CC3)C(=O)C

Name:

N-(2-{7-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-3-yl}ethyl)acetamide

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).