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BioLiP

PDB CCD ID: XNX
Number of entries in BioLiP: 2
Chemical formula: C21 H11 Cl2 F N2 O3
InChI: InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)
InChIKey: NEZILFWWNWEUMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24
ACDLabs 12.01O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl
Name:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
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)(download the PDF file).
  • 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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