SEQ2FUN

BioLiP

PDB CCD ID: 5R8
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N3
InChI: InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
InChIKey: AQLZGQUKWNQYPH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1CCCN(CC1)Cc2ccc(cc2)CN
CACTVS 3.385CN1CCCN(CC1)Cc2ccc(CN)cc2
Name:[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
ChEMBL: CHEMBL3763993
ZINC: ZINC000020217521
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).