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BioLiP

PDB CCD ID: D1K
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O7
InChI: InChI=1S/C15H20N2O7/c1-2-3-8-4-7-5-17(15(22)16-13(7)23-8)14-12(21)11(20)10(19)9(6-18)24-14/h4-5,9-12,14,18-21H,2-3,6H2,1H3/t9-,10-,11+,12-,14-/m1/s1
InChIKey: XKVQKUGUMPARLW-YGEZULPYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N=C2O1
CACTVS 3.370CCCC1=CC2=CN([CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(=O)N=C2O1
ACDLabs 12.01O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O)C2O)CO)CCC
OpenEye OEToolkits 1.7.6CCCC1=CC2=CN(C(=O)N=C2O1)C3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.7.6CCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Name:3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one
ChEMBL: CHEMBL2041079
ZINC: ZINC000084671504
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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