BioLiP

PDB

BioLiP

PDB CCD ID:

NCV

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
OpenEye OEToolkits 1.5.0	CC1=C(N(C(=O)NC1=O)C)CC(CO)CO
ACDLabs 10.04	O=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, Lydia 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).