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BioLiP

PDB CCD ID: 4KK
Number of entries in BioLiP: 2
Chemical formula: C17 H15 N3 O2 S
InChI: InChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(9-14)10-16(21)20-17-19-15(11-23-17)13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H,19,20,21)
InChIKey: GOPDRFODUBCWMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(CC(=O)Nc2scc(n2)c3ccncc3)c1
ACDLabs 12.01
OpenEye OEToolkits 1.9.2		COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccncc3
Name:2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
ChEMBL: CHEMBL3581121
ZINC: ZINC000006830934
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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