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BioLiP

PDB CCD ID: N1C
Number of entries in BioLiP: 3
Chemical formula: C15 H20 N4 O14 P2
InChI: InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-17-12-7(13(19)24)16-3-18(12)14(31-5)10(8)22/h3-6,8-11,14-15,20-23H,1-2H2,(H,25,26)(H,27,28)/t5?,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey: REBZYOYBILSKBL-ATYUDWGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)[N]2C=Nc45
OpenEye OEToolkits 1.7.0c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=O)C=N3)O)O)O)O)O)O
ACDLabs 11.02O=C2N3C=Nc1n(cnc12)C5OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O
OpenEye OEToolkits 1.7.0c1nc2c3n1[C@H]4[C@@H](C(C(O4)CO[P@@](=O)(O[P@](=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N(C2=O)C=N3)O)O)O)O)O)O
CACTVS 3.352O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)[N@]2C=Nc45
Name:N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE
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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