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BioLiP

PDB CCD ID: 5SZ
Number of entries in BioLiP: 1
Chemical formula: C20 H15 F N6 O2
InChI: InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1
InChIKey: MUXVJMKIENAXGE-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)N4C=Cc5c(cccn5)C4=O)F
OpenEye OEToolkits 2.0.4Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)N4C=Cc5c(cccn5)C4=O)F
CACTVS 3.385C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
CACTVS 3.385C[C@@H](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
Name:6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
ChEMBL: CHEMBL3786495
ZINC: ZINC000139906557
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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