Job #513 - Case-8.29.23

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Remdesivir
2D and 3D depictions 2D Depiction of Case-8.29.23 3D Depiction of Case-8.29.23
SMILES CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]3O[C@@](C#N)(c1ccc2c(N)ncnn12)[C@H](O)[C@@H]3O)Oc4ccccc4
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 Remdesivir Triphosphate
2D and 3D depictions 2D Depiction of Case-8.29.23 3D Depiction of Case-8.29.23
SMILES N#C[C@@]3(c1ccc2c(N)ncnn12)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10