SEQ2FUN

BioLiP

PDB CCD ID: 91B
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N3
InChI: InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3
InChIKey: VKTLTRIKVYJVOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2cccc(c2)CN
CACTVS 3.385CN1CCN(CC1)c2cccc(CN)c2
ACDLabs 12.01c2c(N1CCN(C)CC1)cc(cc2)CN
Name:1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE;
FRAGMENT CC35913
ZINC: ZINC000004271691
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).