SEQ2FUN

BioLiP

PDB CCD ID: A1EM9
Number of entries in BioLiP: 3
Chemical formula: C13 H21 N3
InChI: InChI=1S/C13H21N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-11,14H2,1H3
InChIKey: GYRJZJZERXFNLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCCN(CC1)c2ccc(CN)cc2
OpenEye OEToolkits 2.0.7CN1CCCN(CC1)c2ccc(cc2)CN
Name:[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
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).