BioLiP

PDB

BioLiP

PDB CCD ID:

CVK

Number of entries in BioLiP:

Chemical formula:

C24 H26 N2 O3

InChI:

InChI=1S/C24H26N2O3/c1-26(2)16-17-6-4-7-19(14-17)25-21-11-10-18(15-23(21)27-3)20-8-5-9-22-24(20)29-13-12-28-22/h4-11,14-15,25H,12-13,16H2,1-3H3

InChIKey:

LEFMIEUBWDMNAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OCCO4
CACTVS 3.385	COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34

Name:

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

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).