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BioLiP

PDB CCD ID: KF1
Number of entries in BioLiP: 2
Chemical formula: C21 H16 N6 O2
InChI: InChI=1S/C21H16N6O2/c1-29-18-10-14-6-3-2-5-13(14)9-15(18)19-17(12-23-26-19)25-21(28)16-11-24-27-8-4-7-22-20(16)27/h2-12H,1H3,(H,23,26)(H,25,28)
InChIKey: LGRPDWKAHUIEOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
OpenEye OEToolkits 2.0.6COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5
ACDLabs 12.01c4cccc5cc(c1nncc1NC(=O)c2c3ncccn3nc2)c(cc45)OC
Name:N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL4742382
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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