BioLiP

PDB

BioLiP

PDB CCD ID:

Q5U

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O2

InChI:

InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3

InChIKey:

RPZMFKMYOVWSQN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CNC[C@H]1COc2ccccc2O1
CACTVS 3.385	CNC[CH]1COc2ccccc2O1
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	CNCC1COc2ccccc2O1

Name:

1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine

ChEMBL:

CHEMBL4555564

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).