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BioLiP

PDB CCD ID: YCX
Number of entries in BioLiP: 2
Chemical formula: C15 H27 N3 O16 P2
InChI: InChI=1S/C15H27N3O16P2/c16-9-1-2-18(15(26)17-9)14-13(25)12(24)8(33-14)5-32-36(29,30)34-35(27,28)31-4-7(21)11(23)10(22)6(20)3-19/h1-2,6-8,10-14,19-25H,3-5H2,(H,27,28)(H,29,30)(H2,16,17,26)/t6-,7+,8+,10+,11+,12+,13+,14+/m0/s1
InChIKey: WSJYSDVJOUCAAL-WZWGQWAVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OCC(O)C(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(O)C1O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(C(C(C(CO)O)O)O)O)O)O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)[CH](O)CO)[CH](O)[CH]2O
CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-2,3,4,5,6-pentakis(oxidanyl)hexyl] 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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