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BioLiP Library

PDB CCD ID: AHU
Number of entries in BioLiP: 2
Chemical formula: C10 H13 I N2 O5
InChI: InChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1
InChIKey: PJDQVZSBWDEYOF-APQOSEDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(COC(C1O)CO)N2C=C(C(=O)NC2=O)I
CACTVS 3.341OC[CH]1OC[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O
CACTVS 3.341OC[C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)I
ACDLabs 10.04IC1=CN(C(=O)NC1=O)C2CC(O)C(OC2)CO
Name:1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-ABABINO-HEXITOL
ZINC: ZINC000003805724
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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