BioLiP

PDB

BioLiP

PDB CCD ID:

D2Z

Number of entries in BioLiP:

Chemical formula:

C20 H25 N2 O4

InChI:

InChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1

InChIKey:

NBQTZYRRRDQNKE-QGZVFWFLSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[NH+](C)CCOc1ccc(cc1)C(=O)NCC2COc3ccccc3O2
CACTVS 3.385	C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2

Name:

2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium

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).