SEQ2FUN

BioLiP

PDB CCD ID: 9NT
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N2 O3
InChI: InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)/p+1
InChIKey: KUAQEDPYOBHGFT-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2
CACTVS 3.385O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2
Name:~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide
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).