BioLiP

PDB

BioLiP

PDB CCD ID:

LO5

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	C1CO[CH](C1)CNCc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CNCC3CCCO3)OCO2
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CNC[C@H]3CCCO3)OCO2
CACTVS 3.385	C1CO[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, 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).