SEQ2FUN

BioLiP

PDB CCD ID: QSS
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N3
InChI: InChI=1S/C11H17N3/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3
InChIKey: INWHDRNGZMHXEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cccc(c1N2CCN(C)CC2)N
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1CCN(CC1)c2ccccc2N
Name:2-(4-methylpiperazin-1-yl)aniline
ChEMBL: CHEMBL1879790
ZINC: ZINC000000555435
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).