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BioLiP

PDB CCD ID: H5C
Number of entries in BioLiP: 2
Chemical formula: C11 H14 N4 O6
InChI: InChI=1S/C11H14N4O6/c1-20-7-6(17)4(2-16)21-10(7)15-3-12-5-8(15)13-11(19)14-9(5)18/h3-4,6-7,10,16-17H,2H2,1H3,(H2,13,14,18,19)/t4-,6-,7-,10-/m1/s1
InChIKey: PASFATVSJBQETG-KQYNXXCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@@H](C(O[C@H]1n2cnc3c2NC(=O)NC3=O)CO)O
CACTVS 3.385CO[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 2.0.7COC1C(C(OC1n2cnc3c2NC(=O)NC3=O)CO)O
CACTVS 3.385CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3C(=O)NC(=O)Nc23
Name:9-[(2R,3R,4R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3H-purine-2,6-dione
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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