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BioLiP

PDB CCD ID: D1J
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O7
InChI: InChI=1S/C15H20N2O7/c1-2-3-4-5-8-6-17(15(23)16-13(8)22)14-12(21)11(20)10(19)9(7-18)24-14/h6,9-12,14,18-21H,2-3,7H2,1H3,(H,16,22,23)/t9-,10-,11+,12-,14-/m1/s1
InChIKey: XHEMRIMZCOFGEX-YGEZULPYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O
ACDLabs 12.01O=C1NC(=O)N(C=C1C#CCCC)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.7.6CCCC#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370CCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O
Name:1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL2041076
ZINC: ZINC000084671502
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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