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BioLiP

PDB CCD ID: ID2
Number of entries in BioLiP: 2
Chemical formula: C9 H11 I N2 O5
InChI: InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O
ACDLabs 10.04IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O
Name:5-IODODEOXYURIDINE
ChEMBL: CHEMBL788
DrugBank: DB00249
ZINC: ZINC000003834173
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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