LigandBoxID:D08259

NAME:Nelfinavir;Viracept
SMILES: OC(C(NC(c2cccc(c2C)O)=O)CSc1ccccc1)CN4CC3CCCCC3CC4C(NC(C)(C)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08259

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C32H46N3O4S 568.802 1 5
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 6 -3.6987 -11.1713
LOGS LOGP    
-8.2837 4.1929    

Links to the same SMILES compounds

LIGANDBOX C07257 C08091 D00899 PDB_1UN
CHEMBL CHEMBL114038 CHEMBL1159655 CHEMBL1205 CHEMBL1744025 CHEMBL584
ZINC ZINC03833846
PUBCHEM 10578931 10699576 10721715 11534434 11534668
11556392 11563736 11578419 11599983 11614169 11636140
11657879 11664529 11664811 11686402 11692915 11693300
11693712 11714668 12047302 15380026 15955252 15955272
15955289 15955337 15955589 21873152 3002136 3002323
3006574 40467346 4451 45040007 457850 473392
474555 474566 475678 475679 475680 475681
475682 475683 478749 478756 479894 479902
480160 480161 482529 49768304 49768305 507083
507086 507087 5279250 54217552 54217553 54586155
54592289 54717612 5481366 58649028 59908248 64142
64143 6478611 6478612 6479498 6482990 6540553
9852925 9855067


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