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BioLiP

PDB CCD ID: 0WB
Number of entries in BioLiP: 1
Chemical formula: C16 H10 F N3 O S
InChI: InChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20)
InChIKey: WLSORBAAVBPTGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N
ACDLabs 12.01N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N
Name:3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
ZINC: ZINC000095920706
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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