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BioLiP

PDB CCD ID: EFA
Number of entries in BioLiP: 6
Chemical formula: C12 H12 F N5 O3
InChI: InChI=1S/C12H12FN5O3/c1-2-6-16-10(14)7-11(17-6)18(4-15-7)12-9(20)8(19)5(3-13)21-12/h1,4-5,8-9,12,19-20H,3H2,(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
InChIKey: QQEYBKXSSQIJRJ-JJNLEZRASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N
OpenEye OEToolkits 1.7.6C#Cc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N
CACTVS 3.385Nc1nc(nc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)C#C
CACTVS 3.385Nc1nc(nc2n(cnc12)[CH]3O[CH](CF)[CH](O)[CH]3O)C#C
ACDLabs 12.01FCC3OC(n2cnc1c(nc(C#C)nc12)N)C(O)C3O
Name:5'-deoxy-2-ethynyl-5'-fluoroadenosine
ZINC: ZINC000098208825
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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