SEQ2FUN

BioLiP

PDB CCD ID: Q9C
Number of entries in BioLiP: 13
Chemical formula: C9 H21 N3 O
InChI: InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
InChIKey: FONIWJIDLJEJTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CC(=O)NCCCCNCCCN
ACDLabs 12.01O=C(NCCCCNCCCN)C
Name:N-{4-[(3-aminopropyl)amino]butyl}acetamide;
N8-acetylspermidine
ChEMBL: CHEMBL78630
ZINC: ZINC000001532818
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).