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BioLiP

PDB CCD ID: EXF
Number of entries in BioLiP: 4
Chemical formula: C20 H25 F2 N7 O2
InChI: InChI=1S/C20H25F2N7O2/c1-11(2)26-14-7-16(27-18-13(21)10-29-17(28-18)5-6-25-29)23-8-12(14)19(30)24-9-15(22)20(3,4)31/h5-8,10-11,15,31H,9H2,1-4H3,(H,24,30)(H2,23,26,27,28)/t15-/m1/s1
InChIKey: SNCZIVUNTWOQAF-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F
CACTVS 3.385CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[CH](F)C(C)(C)O
Name:N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
ChEMBL: CHEMBL4634922
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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