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BioLiP

PDB CCD ID: CJB
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N2 O7
InChI: InChI=1S/C10H14N2O7/c13-3-4-6(15)7(16)8(17)9(19-4)12-2-1-5(14)11-10(12)18/h1-2,4,6-9,13,15-17H,3H2,(H,11,14,18)/t4-,6-,7+,8-,9-/m1/s1
InChIKey: PBGBADORVLQASN-DDIGBBAMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
ACDLabs 12.01O=C1NC(=O)N(C=C1)C2OC(C(O)C(O)C2O)CO
Name:1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione;
1-D-glucopyranosyl-uracil;
1-beta-D-glucosylpyrimidine-2,4(1H,3H)-dione;
1-D-glucosylpyrimidine-2,4(1H,3H)-dione;
1-glucosylpyrimidine-2,4(1H,3H)-dione
ChEMBL: CHEMBL1096135
ZINC: ZINC000033976689
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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