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BioLiP

PDB CCD ID: 7AT
Number of entries in BioLiP: 0
Chemical formula: C12 H15 N8 O7 P
InChI: InChI=1S/C12H15N8O7P/c13-10-6-7(4-1-16-19-17-4)18-20(11(6)15-3-14-10)12-9(22)8(21)5(27-12)2-26-28(23,24)25/h1,3,5,8-9,12,21-22H,2H2,(H2,13,14,15)(H,16,17,19)(H2,23,24,25)/t5-,8-,9-,12-/m1/s1
InChIKey: WVKQOUHVRYIFOL-JJNLEZRASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c([nH]nn1)c2c3c(ncnc3n(n2)C4C(C(C(O4)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC4OC(n2nc(c1c(ncnc12)N)c3cnnn3)C(O)C4O
OpenEye OEToolkits 1.7.6c1c([nH]nn1)c2c3c(ncnc3n(n2)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(nc(c3[nH]nnc3)c12)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
CACTVS 3.385Nc1ncnc2n(nc(c3[nH]nnc3)c12)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
Name:1-(5-O-phosphono-beta-D-ribofuranosyl)-3-(1H-1,2,3-triazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
7-triazolyl-8-aza-7-deazaadenosine
ZINC: ZINC000098208569
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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