Entry STAR file: bmst000277.str
Generated Data for: Nicotinamide
BMRB Entry DOI: doi:10.13018/BMST000277
PDB file: bmst000277
Natural Isotopic formula weight: 122.1246400000
Shift ID | Atom ID | Value |
---|---|---|
1 | N2 | 101.620 |
2 | N3 | 350.621 |
3 | C4 | 166.222 |
4 | C5 | 129.599 |
5 | C6 | 148.708 |
6 | C7 | 154.628 |
7 | C8 | 136.658 |
8 | C9 | 124.445 |
9 | H10 | 5.242 |
10 | H11 | 6.329 |
11 | H12 | 10.395 |
12 | H13 | 10.314 |
13 | H14 | 9.760 |
14 | H15 | 8.798 |
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773