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BioLiP

PDB CCD ID: MKX
Number of entries in BioLiP: 0
Chemical formula: C15 H19 N6 O10 P
InChI: InChI=1S/C15H19N6O10P/c1-5(22)7-13(25)21(15(26)19-7)12-8-11(16-3-17-12)20(4-18-8)14-10(24)9(23)6(31-14)2-30-32(27,28)29/h3-7,9-10,14,22-24H,2H2,1H3,(H,19,26)(H2,27,28,29)/t5-,6-,7+,9-,10-,14-/m1/s1
InChIKey: XJXCKRLKTAHJMN-CKTDUXNWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O)O
OpenEye OEToolkits 2.0.7C[C@H]([C@H]1C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O
CACTVS 3.385C[C@@H](O)[C@@H]1NC(=O)N(C1=O)c2ncnc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
CACTVS 3.385C[CH](O)[CH]1NC(=O)N(C1=O)c2ncnc3n(cnc23)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
Name:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate;
cyclic N6-threonylcarbamoyladenosine 5'-monophosphate
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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