BioLiP

PDB

BioLiP

PDB CCD ID:

EN8

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CO[C]1(C)Oc2ccc(N)cc2O[C]1(C)OC
OpenEye OEToolkits 2.0.6	C[C@@]1([C@](Oc2cc(ccc2O1)N)(C)OC)OC
OpenEye OEToolkits 2.0.6	CC1(C(Oc2cc(ccc2O1)N)(C)OC)OC
CACTVS 3.385	CO[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, 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).