SEQ2FUN

BioLiP

PDB CCD ID: A1CVF
Number of entries in BioLiP: 1
Chemical formula: C14 H23 N3
InChI: InChI=1S/C14H23N3/c1-15-12-13-4-6-14(7-5-13)17-9-3-8-16(2)10-11-17/h4-7,15H,3,8-12H2,1-2H3
InChIKey: NOEOYDRQGMQWID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CNCc1ccc(cc1)N2CCCN(CC2)C
ACDLabs 14.52CN1CCCN(CC1)c1ccc(CNC)cc1
CACTVS 3.385CNCc1ccc(cc1)N2CCCN(C)CC2
Name:N-methyl-1-[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).