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BioLiP

PDB CCD ID: K1Z
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N10 O11 P
InChI: InChI=1S/C23H27N10O11P/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)14(35)10(43-22)5-41-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(44-45(38,39)40)15(36)9(4-34)42-23/h6-10,14-17,22-23,34-37H,3-5H2,(H2,24,26,28)(H2,25,27,29)(H2,38,39,40)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1
InChIKey: KWDXFYHXTKUVMJ-MKWZPUSRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)OP(=O)(O)O)N)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)OP(=O)(O)O)N)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O[P](O)(O)=O)[C@@H](O)[C@H]3O
Name:[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen 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)(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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