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BioLiP

PDB CCD ID: JWK
Number of entries in BioLiP: 1
Chemical formula: C16 H15 F N4 O
InChI: InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)
InChIKey: XVUSMHCLFMFBQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1cnc(c2c1ccc(n2)c3ccnc(c3)F)N)O
CACTVS 3.385CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
Name:2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
ChEMBL: CHEMBL4527085
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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