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BioLiP

PDB CCD ID: 4Y7
Number of entries in BioLiP: 1
Chemical formula: C21 H10 Cl F4 N3 O4
InChI: InChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33)
InChIKey: VYMOEMKHCRZWMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(F)c(cc1O)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccnc24
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)C(=O)n2c3cccnc3c(n2)c4cc(c(cc4F)C(=O)O)O)C(F)(F)F
ACDLabs 12.01c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl
Name:4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
ChEMBL: CHEMBL5276516
ZINC: ZINC000263621155
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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