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BioLiP

PDB CCD ID: 0MN
Number of entries in BioLiP: 1
Chemical formula: C22 H18 N2 O3 S
InChI: InChI=1S/C22H18N2O3S/c1-26-17-5-4-6-18(13-17)27-14-21(25)23-16-11-9-15(10-12-16)22-24-19-7-2-3-8-20(19)28-22/h2-13H,14H2,1H3,(H,23,25)
InChIKey: FYJKPCFYYJGKDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc4s3
CACTVS 3.370COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1
ACDLabs 12.01O=C(Nc3ccc(c1nc2ccccc2s1)cc3)COc4cccc(OC)c4
Name:N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
ChEMBL: CHEMBL2164318
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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