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BioLiP

PDB CCD ID: KES
Number of entries in BioLiP: 1
Chemical formula: C17 H11 Cl F2 N6 O2
InChI: InChI=1S/C17H11ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
InChIKey: KHCFKCPXXJQHMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cnc2c(cnn2c1)C(=O)Nc3cn[nH]c3c4cc(ccc4OC(F)F)Cl
ACDLabs 12.01c2nn1cccnc1c2C(=O)Nc3cnnc3c4cc(ccc4OC(F)F)Cl
CACTVS 3.385FC(F)Oc1ccc(Cl)cc1c2[nH]ncc2NC(=O)c3cnn4cccnc34
Name:N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL4744172
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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