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BioLiP

PDB CCD ID: 3KQ
Number of entries in BioLiP: 4
Chemical formula: C24 H22 Cl2 N2 O5
InChI: InChI=1S/C24H22Cl2N2O5/c1-31-21-9-8-16(20(29)10-17-18(25)12-27-13-19(17)26)23(24(21)32-2)33-14-22(30)28-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,30)
InChIKey: QAWMQQLOQHCIJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc3ccccc3)c1OC
OpenEye OEToolkits 1.7.6COc1ccc(c(c1OC)OCC(=O)NCc2ccccc2)C(=O)Cc3c(cncc3Cl)Cl
ACDLabs 12.01Clc1c(c(Cl)cnc1)CC(=O)c3ccc(OC)c(OC)c3OCC(=O)NCc2ccccc2
Name:N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide
ChEMBL: CHEMBL3315083
ZINC: ZINC000114779208
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)(download the PDF file).
  • 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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