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BioLiP

PDB CCD ID: EN8
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N O4
InChI: InChI=1S/C12H17NO4/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11/h5-7H,13H2,1-4H3/t11-,12-/m1/s1
InChIKey: NUAVTOFNYXFNFD-VXGBXAGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C]1(C)Oc2ccc(N)cc2O[C]1(C)OC
OpenEye OEToolkits 2.0.6C[C@@]1([C@](Oc2cc(ccc2O1)N)(C)OC)OC
OpenEye OEToolkits 2.0.6CC1(C(Oc2cc(ccc2O1)N)(C)OC)OC
CACTVS 3.385CO[C@]1(C)Oc2ccc(N)cc2O[C@@]1(C)OC
Name:(2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine

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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