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BioLiP

PDB CCD ID: NCV
Number of entries in BioLiP: 2
Chemical formula: C10 H16 N2 O4
InChI: InChI=1S/C10H16N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h7,13-14H,3-5H2,1-2H3,(H,11,15,16)
InChIKey: FMPCUJIPAJPVKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
OpenEye OEToolkits 1.5.0CC1=C(N(C(=O)NC1=O)C)CC(CO)CO
ACDLabs 10.04O=C1C(=C(N(C(=O)N1)C)CC(CO)CO)C
Name:N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine;
6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione;
N-methyl-DHBT
ZINC: ZINC000058650795
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)(download the PDF file).
  • 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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