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BioLiP

PDB CCD ID: A7E
Number of entries in BioLiP: 0
Chemical formula: C12 H14 N5 O7 P
InChI: InChI=1S/C12H14N5O7P/c1-2-5-7-10(13)14-4-15-11(7)17(16-5)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h1,4,6,8-9,12,18-19H,3H2,(H2,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKey: HCACDNLXBUUHEH-WOUKDFQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#Cc1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
OpenEye OEToolkits 1.7.6C#Cc1c2c(ncnc2n(n1)C3C(C(C(O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2nc(C#C)c1c(ncnc12)N)C(O)C3O
CACTVS 3.385Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(nc(C#C)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
Name:3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
8-aza-7-deaza-7-ethynyl Adenosine
ZINC: ZINC000098208635
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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