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BioLiP

PDB CCD ID: TU8
Number of entries in BioLiP: 1
Chemical formula: C16 H12 F N3 O2
InChI: InChI=1S/C16H12FN3O2/c17-11-7-12(9-18-8-11)20-14(21)16(19-15(20)22)6-5-10-3-1-2-4-13(10)16/h1-4,7-9H,5-6H2,(H,19,22)/t16-/m0/s1
InChIKey: HDQQGZLJXIFZDY-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC23C(=O)N(C(=O)N3)c4cc(cnc4)F
CACTVS 3.385Fc1cncc(c1)N2C(=O)N[C]3(CCc4ccccc34)C2=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC[C@@]23C(=O)N(C(=O)N3)c4cc(cnc4)F
CACTVS 3.385Fc1cncc(c1)N2C(=O)N[C@]3(CCc4ccccc34)C2=O
Name:(3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
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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