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Labeled Ligands
Elexacaftor-d3
Formula:
C26 H31 D3 F3 N7 O4 S
Molecular Weight: 600.67
SMILES: CC1(C)C[C@H](C)CN1C2=C(C(NS(C3=CN(C([2H])([2H])[2H])N=C3C)(=O)=O)=O)C=CC(N4C=CC(OCC(C)(C(F)(F)F)C)=N4)=N2
Ethyl maltol-d5
Formula:
C8 H5 D5 O3
Molecular Weight: 159.19
SMILES: O=C1C=COC(CC([2H])(C([2H])([2H])[2H])[2H])=C1O
Glycyl-Exatecan-d5hydrochloride
Formula:
C26 H21 D5 ClFN4 O5
Molecular Weight: 533.99
SMILES: FC(C=C1N=C2C3=CC([C@](O)4C(C([2H])([2H])[2H])([2H])[2H])=C5COC4=O)=C(C)C6=C1C([C@@H](NC(CN)=O)CC6)=C2CN3C5=O.[H]Cl
Sulfaguanidine-13C6
Formula:
C13C6 H10 N4 O2 S
Molecular Weight: 220.2
SMILES: O=S([13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)N)(NC(N)=N)=O
cis-Clopidogrel-MP derivative-13C,d3
Formula:
13CC24 H23 D3 ClNO6 S\n
Molecular Weight: 508.01
SMILES: O=C(CSC1CCN([C@H](C(OC)=O)C2=C(Cl)C=CC=C2)C/C1=C/C(O)=O)C3=CC(O[13C]([2H])([2H])[2H])=CC=C3
Tecovirimat-d4
Formula:
C19 H11 D4 F3 N2 O3
Molecular Weight: 380.35
SMILES: O=C(NN(C([C@]1([H])[C@@]2([H])[C@@](C3)([H])[C@@]3([H])[C@@](C=C2)([H])[C@]41[H])=O)C4=O)C5=C([2H])C([2H])=C(C(F)(F)F)C([2H])=C5[2H]
Fenpropathrin-d5
Formula:
C22 H18 D5 NO3
Molecular Weight: 354.45
SMILES: O=C(C1C(C1(C)C)(C)C)OC(C#N)C2=CC=CC(OC3=C(C([2H])=C(C([2H])=C3[2H])[2H])[2H])=C2
14:0 Lyso PC-d27
Cas#: 327178-90-5
Formula:
C22 H19 D27 NO7 P
Molecular Weight: 494.74
SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(OC[C@@H](O)COP(OCC[N+](C)(C)C)([O-])=O)=O
N-Desmethyl Bedaquiline-d6
Cas#: 2271264-26-5
Formula:
C31 H23 D6 BrN2 O2
Molecular Weight: 547.52
SMILES: [2H]C([2H])([2H])OC1=NC2=C(C=C(C=C2)Br)C=C1[C@@H](C3=CC=CC=C3)[C@](O)(C4=CC=CC5=C4C=CC=C5)CCNC([2H])([2H])[2H]
4’-Hydroxy Flurbiprofen-d3
Cas#: 1189694-02-7
Compound CID:
45039449
Formula:
C15 H10 D3 FO3
Molecular Weight: 263.28
IUPAC Name: 3,3,3-trideuterio-2-[3-fluoro-4-(4-hydroxyphenyl)phenyl]propanoic acid
SMILES: CC(C1=CC(=C(C=C1)C2=CC=C(C=C2)O)F)C(=O)O
InChIKey: GTSMMBJBNJDFRA-FIBGUPNXSA-N
InChI: InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)/i1D3
