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BioLiP

PDB CCD ID: EDI
Number of entries in BioLiP: 0
Chemical formula: C12 H16 I N4 O7 P
InChI: InChI=1S/C12H16IN4O7P/c13-1-2-16-5-15-11-10(12(16)19)14-6-17(11)9-3-7(18)8(24-9)4-23-25(20,21)22/h5-9,18H,1-4H2,(H2,20,21,22)/t7-,8+,9+/m0/s1
InChIKey: VZODOTFJXVCKSN-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CN(C2=O)CCI
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C1=O)CCI)CC3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CN(C2=O)CCI
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N(CCI)C=Nc23
Name:2'-deoxy-1-(2-iodoethyl)inosine
ZINC: ZINC000098208824
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)(download the PDF file).
  • 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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