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BioLiP

PDB CCD ID: SDL
Number of entries in BioLiP: 4
Chemical formula: C13 H17 N5 O6
InChI: InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
InChIKey: VDCRFBBZFHHYGT-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1
OpenEye OEToolkits 2.0.5C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O
CACTVS 3.385NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1
OpenEye OEToolkits 2.0.5C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Name:2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione;
Loxoribine
ChEMBL: CHEMBL292008
DrugBank: DB17589
ZINC: ZINC000004674533
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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