BioLiP

PDB

BioLiP

PDB CCD ID:

D1W

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O3

InChI:

InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3

InChIKey:

MJHHFDJNRRCUOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34
OpenEye OEToolkits 2.0.6	CN(C)Cc1ccc(cc1)Nc2ccc(nc2OC)c3cccc4c3OCCO4

Name:

6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine

ChEMBL:

CHEMBL4456044

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).