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BioLiP

PDB CCD ID: LO5
Number of entries in BioLiP: 3
Chemical formula: C13 H17 N O3
InChI: InChI=1S/C13H17NO3/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6,11,14H,1-2,5,7-9H2/t11-/m1/s1
InChIKey: GSKKKMLEVJZIAD-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CO[CH](C1)CNCc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1CNCC3CCCO3)OCO2
OpenEye OEToolkits 2.0.7c1cc2c(cc1CNC[C@H]3CCCO3)OCO2
CACTVS 3.385C1CO[C@H](C1)CNCc2ccc3OCOc3c2
Name:1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
ZINC: ZINC000000299710
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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