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BioLiP

PDB CCD ID: 6FN
Number of entries in BioLiP: 1
Chemical formula: C12 H15 F N5 O12 P3
InChI: InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1
InChIKey: BUMPFXRZUYYODO-QRPMWFLTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
ACDLabs 12.01c21n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O)OP(O)(O)=O)=O)(C#C)O3)O
CACTVS 3.385Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C
CACTVS 3.385Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C
OpenEye OEToolkits 2.0.4C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Name:2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)
ChEMBL: CHEMBL518606
ZINC: ZINC000042877555
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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