SEQ2FUN

BioLiP

PDB CCD ID: 45N
Number of entries in BioLiP: 3
Chemical formula: C13 H17 N O2
InChI: InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2
InChIKey: LOYZMUZNAPZSOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1CNC3CCCC3)OCO2
CACTVS 3.385C1CCC(C1)NCc2ccc3OCOc3c2
ACDLabs 12.01O1c2ccc(cc2OC1)CNC3CCCC3
Name:N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
ZINC: ZINC000004204868
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).