Job #419 - Nirmatrelvir modification 02

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Nirmatrelvir
2D and 3D depictions 2D Depiction of Nirmatrelvir modification 02 3D Depiction of Nirmatrelvir modification 02
SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]3[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C3(C)C
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10
 Ligand Models 2
Name Nirmatrelvir Modify 02
2D and 3D depictions 2D Depiction of Nirmatrelvir modification 02 3D Depiction of Nirmatrelvir modification 02
SMILES CC(C)(c1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]4[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)C4(C)C
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10