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BioLiP

PDB CCD ID: TT9
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N3 O11 P2 S
InChI: InChI=1S/C9H15N3O11P2S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(3-13,26-7)22-25(20,21)23-24(17,18)19/h1-2,5-7,13-15H,3H2,(H,20,21)(H2,10,11,16)(H2,17,18,19)/t5-,6+,7-,9+/m1/s1
InChIKey: KEAXZHZTGMHPPH-AYHNYZOXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)C2C(C(C(S2)(CO)OP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2S[C@](CO)(O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2S[C](CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@@](S2)(CO)OP(=O)(O)OP(=O)(O)O)O)O
Name:[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen 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).
  • 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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