SEQ2FUN

BioLiP

PDB CCD ID: VYU
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N3
InChI: InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
InChIKey: KEPUOYACJXZYTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)c2ccc(N)cc2
ACDLabs 12.01CCN1CCN(CC1)c1ccc(N)cc1
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2ccc(cc2)N
Name:4-(4-ethylpiperazin-1-yl)aniline
ChEMBL: CHEMBL1370095
ZINC: ZINC000000530859
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).