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BioLiP

PDB CCD ID: TF3
Number of entries in BioLiP: 12
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:
SoftwareSMILES
ACDLabs 10.04Clc2cc(ccc2OCc1ccc(cc1)C(C)C)CC(=O)NCCN
OpenEye OEToolkits 1.5.0CC(C)c1ccc(cc1)COc2ccc(cc2Cl)CC(=O)NCCN
CACTVS 3.341CC(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, Peter L 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).

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