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BioLiP

PDB CCD ID: CCV
Number of entries in BioLiP: 2
Chemical formula: C9 H14 N2 O4
InChI: InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
InChIKey: CLCPDSJUXHDRGX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1NC(=C(C(=O)N1)C)CC(CO)CO
CACTVS 3.341CC1=C(CC(CO)CO)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)CC(CO)CO
Name:6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE;
6-(DIHYDROXY-ISOBUTYL)-THYMINE
DrugBank: DB02500
ZINC: ZINC000002046904
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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