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BioLiP

PDB CCD ID: 2WK
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N3 O3 S
InChI: InChI=1S/C16H15N3O3S/c1-9(20)18-16-19-12-5-4-10(7-14(12)23-16)11-6-13(21-2)15(22-3)17-8-11/h4-8H,1-3H3,(H,18,19,20)
InChIKey: LDXCGIQCCYUSHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2ccc(cc2s1)c3cc(c(nc3)OC)OC
ACDLabs 12.01O=C(Nc1nc2ccc(cc2s1)c3cc(OC)c(OC)nc3)C
CACTVS 3.385COc1cc(cnc1OC)c2ccc3nc(NC(C)=O)sc3c2
Name:N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
ChEMBL: CHEMBL3356889
ZINC: ZINC000098208338
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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