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BioLiP

PDB CCD ID: N6B
Number of entries in BioLiP: 1
Chemical formula: C26 H22 F4 N4 O5
InChI: InChI=1S/C26H22F4N4O5/c27-16-6-5-15(13-3-1-2-4-14(13)16)26(38)31-9-20-24(36)23(25(37)21(11-35)39-20)34-10-19(32-33-34)12-7-17(28)22(30)18(29)8-12/h1-8,10,20-21,23-25,35-37H,9,11H2,(H,31,38)/t20-,21+,23+,24-,25-/m0/s1
InChIKey: UVZZHSXMYYDTDY-LKWPAVRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccc2F)C(=O)NC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
CACTVS 3.385OC[CH]1O[CH](CNC(=O)c2ccc(F)c3ccccc23)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccc2F)C(=O)NCC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
CACTVS 3.385OC[C@H]1O[C@@H](CNC(=O)c2ccc(F)c3ccccc23)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
Name:4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-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)(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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