BioLiP

PDB

BioLiP

PDB CCD ID:

TF3

Number of entries in BioLiP:

Chemical formula:

C20 H25 Cl N2 O2

InChI:

InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)

InChIKey:

DFXJYVQAAFOZDP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc2cc(ccc2OCc1ccc(cc1)C(C)C)CC(=O)NCCN
OpenEye OEToolkits 1.5.0	CC(C)c1ccc(cc1)COc2ccc(cc2Cl)CC(=O)NCCN
CACTVS 3.341	CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1

Name:

N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE

ChEMBL:

CHEMBL1236255

DrugBank:

DB08610

ZINC:

ZINC000016051834

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).