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BioLiP

PDB CCD ID: 05A
Number of entries in BioLiP: 0
Chemical formula: C24 H30 N5 O14 P
InChI: InChI=1S/C24H30N5O14P/c1-10-4-28(21(34)26-17(10)32)19-14-12(24(43-19,8-39-14)9-41-44(36,37)38)3-13(30)25-6-23-7-40-15(16(23)31)20(42-23)29-5-11(2)18(33)27-22(29)35/h4-5,12,14-16,19-20,31H,3,6-9H2,1-2H3,(H,25,30)(H,26,32,34)(H,27,33,35)(H2,36,37,38)/t12-,14+,15+,16-,19+,20+,23-,24+/m0/s1
InChIKey: ZPMMRXCRABIQDW-XVYZCTGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)CC(=O)NC[C@]45CO[C@H]([C@@H]4O)[C@@H](O5)N6C=C(C(=O)NC6=O)C
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O)(O)O)CC(=O)NCC45COC(C4O)C(O5)N6C=C(C(=O)NC6=O)C
CACTVS 3.385CC1=CN([C@@H]2O[C@@]3(CNC(=O)C[C@H]4[C@H]5OC[C@]4(CO[P](O)(O)=O)O[C@H]5N6C=C(C)C(=O)NC6=O)CO[C@@H]2[C@@H]3O)C(=O)NC1=O
CACTVS 3.385CC1=CN([CH]2O[C]3(CNC(=O)C[CH]4[CH]5OC[C]4(CO[P](O)(O)=O)O[CH]5N6C=C(C)C(=O)NC6=O)CO[CH]2[CH]3O)C(=O)NC1=O
Name:[(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1S,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 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).
  • 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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