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BioLiP

PDB CCD ID: 9YD
Number of entries in BioLiP: 3
Chemical formula: C13 H7 F2 N3 O3 S
InChI: InChI=1S/C13H7F2N3O3S/c14-7-2-1-6(3-8(7)15)9-4-11(19)18(17-9)13-16-10(5-22-13)12(20)21/h1-5,19H,(H,20,21)
InChIKey: YXHFYWFEFKHGGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3
ACDLabs 12.01c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)n3)O
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)O)O)F)F
Name:2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
ChEMBL: CHEMBL4079370
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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