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BioLiP

PDB CCD ID: A1LVZ
Number of entries in BioLiP: 2
Chemical formula: C12 H16 F I N3 O12 P3
InChI: InChI=1S/C12H16FIN3O12P3/c1-5-8-6(14)2-17(11(8)16-4-15-5)12-9(13)10(18)7(27-12)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7,9-10,12,18H,3H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9+,10-,12-/m1/s1
InChIKey: SDPCZQPAUGWGIT-DLYFRVTGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I
CACTVS 3.385Cc1ncnc2n(cc(I)c12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F
CACTVS 3.385Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F
OpenEye OEToolkits 2.0.7Cc1c2c(cn(c2ncn1)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I
Name:[[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
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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