BioLiP

PDB

BioLiP

PDB CCD ID:

D55

Number of entries in BioLiP:

Chemical formula:

C21 H28 N2 O4

InChI:

InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)

InChIKey:

PHTPPZCTHZHCQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(OCC)ccc2OCC
CACTVS 3.341	CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1
OpenEye OEToolkits 1.5.0	CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC

Name:

4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

ChEMBL:

CHEMBL401365

DrugBank:

DB07625

ZINC:

ZINC000016052611

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).