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BioLiP

PDB CCD ID: YP6
Number of entries in BioLiP: 1
Chemical formula: C16 H12 F N3 O2 S
InChI: InChI=1S/C16H12FN3O2S/c17-11-4-3-5-12(8-11)22-9-15(21)20-16-19-14(10-23-16)13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,20,21)
InChIKey: NMSQSTANKRXRFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)F
Name:2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
ChEMBL: CHEMBL1879649
ZINC: ZINC000003543629
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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