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BioLiP Library

PDB CCD ID: 8JT
Number of entries in BioLiP: 1
Chemical formula: C13 H18 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/p+1
InChIKey: LOYZMUZNAPZSOX-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C1CCC(C1)[NH2+]Cc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.6c1cc2c(cc1C[NH2+]C3CCCC3)OCO2
Name:1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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