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BioLiP

PDB CCD ID: Q2N
Number of entries in BioLiP: 1
Chemical formula: C16 H12 F N3 O S
InChI: InChI=1S/C16H12FN3OS/c17-12-6-4-11(5-7-12)9-15(21)20-16-19-14(10-22-16)13-3-1-2-8-18-13/h1-8,10H,9H2,(H,19,20,21)
InChIKey: MILLBOMBXCCZHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F
CACTVS 3.385Fc1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1
Name:2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
ChEMBL: CHEMBL2093230
ZINC: ZINC000012354579
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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