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BioLiP

PDB CCD ID: CKB
Number of entries in BioLiP: 2
Chemical formula: C11 H16 N2 O7
InChI: InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6-,7+,8-,10-/m1/s1
InChIKey: RMXUFBPORJBBEZ-HPFNVAMJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.341CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C(O)C2O)CO
Name:1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
1-D-glucopyranosyl-thymine;
1-beta-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
1-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
1-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL1231802
ZINC: ZINC000038274401
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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