SEQ2FUN

BioLiP

PDB CCD ID: F41
Number of entries in BioLiP: 2
Chemical formula: C14 H18 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)
InChIKey: KUAQEDPYOBHGFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccc2OCOc2c1)CN3CCCCC3
CACTVS 3.370O=C(CN1CCCCC1)Nc2ccc3OCOc3c2
OpenEye OEToolkits 1.7.0c1cc2c(cc1NC(=O)CN3CCCCC3)OCO2
Name:N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
ChEMBL: CHEMBL1921970
ZINC: ZINC000004826933
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).