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BioLiP

PDB CCD ID: 05H
Number of entries in BioLiP: 0
Chemical formula: C23 H30 N5 O13 P
InChI: InChI=1S/C23H30N5O13P/c1-10-6-27(21(33)25-18(10)31)16-4-13(29)14(40-16)5-24-15(30)3-12-17-20(28-7-11(2)19(32)26-22(28)34)41-23(12,8-38-17)9-39-42(35,36)37/h6-7,12-14,16-17,20,29H,3-5,8-9H2,1-2H3,(H,24,30)(H,25,31,33)(H,26,32,34)(H2,35,36,37)/t12-,13-,14+,16+,17+,20+,23+/m0/s1
InChIKey: ITNKNYJNRRELEH-CDWNFYEKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3[CH]4OC[C]3(CO[P](O)(O)=O)O[CH]4N5C=C(C)C(=O)NC5=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=O)CC3C4C(OC3(CO4)COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C[C@H]3[C@@H]4[C@@H](O[C@]3(CO4)COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)O
CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)C[C@H]3[C@H]4OC[C@]3(CO[P](O)(O)=O)O[C@H]4N5C=C(C)C(=O)NC5=O)O2)C(=O)NC1=O
Name:[(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-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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