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BioLiP

PDB CCD ID: 5O8
Number of entries in BioLiP: 2
Chemical formula: C18 H20 F3 N6 O6 S
InChI: InChI=1S/C18H19F3N6O6S/c19-18(20,21)34(31,32)23-6-10-12(28)13(29)16(33-10)27-8-26(7-9-4-2-1-3-5-9)11-14(27)24-17(22)25-15(11)30/h1-5,8,10,12-13,16,23,28-29H,6-7H2,(H2-,22,24,25,30)/p+1/t10-,12-,13-,16-/m1/s1
InChIKey: NMFHLBUCTTXCHX-XNIJJKJLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)C(F)(F)F)O)O
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)CNS(=O)(=O)C(F)(F)F)O)O
CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[CH]4O[CH](CN[S](=O)(=O)C(F)(F)F)[CH](O)[CH]4O
CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CN[S](=O)(=O)C(F)(F)F)[C@@H](O)[C@H]4O
Name:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)methanesulfonamide
ChEMBL: CHEMBL5282449
ZINC: ZINC000584904816
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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