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BioLiP

PDB CCD ID: YLU
Number of entries in BioLiP: 1
Chemical formula: C24 H24 F N7 O
InChI: InChI=1S/C24H24FN7O/c1-4-5-23-29-30-31-32(23)20-10-17(21-7-6-15(2)8-22(21)25)9-18(11-20)24(33)28-14-19-13-26-16(3)12-27-19/h6-13H,4-5,14H2,1-3H3,(H,28,33)
InChIKey: QJONWAZNSSIIHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ncc(nc1)CNC(=O)c1cc(cc(c1)n1nnnc1CCC)c1ccc(C)cc1F
CACTVS 3.385CCCc1nnnn1c2cc(cc(c2)c3ccc(C)cc3F)C(=O)NCc4cnc(C)cn4
OpenEye OEToolkits 2.0.7CCCc1nnnn1c2cc(cc(c2)C(=O)NCc3cnc(cn3)C)c4ccc(cc4F)C
Name:(1P,5P)-2'-fluoro-4'-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1H-tetrazol-1-yl)[1,1'-biphenyl]-3-carboxamide
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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