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BioLiP

PDB CCD ID: TKC
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N6 O16 P3
InChI: InChI=1S/C15H23N6O16P3/c16-6(15(25)26)1-2-8(22)35-39(29,30)37-40(31,32)36-38(27,28)33-3-7-10(23)11(24)14(34-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H2,17,18,19)/t6-,7-,10-,11+,14-/m1/s1
InChIKey: QSUGRYKGICURGW-CMYFRRJGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC(=O)CCC(C(=O)O)N)O)O)N
CACTVS 3.385N[CH](CCC(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC(=O)CC[C@H](C(=O)O)N)O)O)N
CACTVS 3.385N[C@H](CCC(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:(2~{R})-5-[[[[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
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).
  • 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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