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BioLiP

PDB CCD ID: M7M
Number of entries in BioLiP: 1
Chemical formula: C13 H23 N5 O11 P2
InChI: InChI=1S/C13H23N5O11P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(28-12)4-27-31(25,26)29-30(22,23)24/h6,8-9,12,19-20H,4-5H2,1-3H3,(H,25,26)(H,14,15,21)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1
InChIKey: DHQQIEJARUGVNZ-WOUKDFQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0CN1CN(C2=C1C(=O)N=C(N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0CN1CN(C2=C1C(=O)N=C(N2)N(C)C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(N1C2=C(N(C1)C)C(=O)N=C(N(C)C)N2)C(O)C3O
Name:N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)
ZINC: ZINC000098209154
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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