BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFB

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3

InChI:

InChI=1S/C11H17N3/c1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3

InChIKey:

RJGHJWKQCJAJEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2cccc(c2)N
CACTVS 3.385	CN1CCN(CC1)c2cccc(N)c2

Name:

3-(4-methylpiperazin-1-yl)aniline;
148546-99-0

ChEMBL:

CHEMBL129399

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).