LigandBoxID:D01160

NAME:Saquinavir mesilate;Saquinavir mesylate;Invirase
SMILES: NC(CC(C(NC(C(CN5CC3CCCCC3CC5C(NC(C)(C)C)=O)O)Cc1ccccc1)=O)NC(c2ccc4ccccc4n2)=O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01160

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C38H51N6O5 671.863 1 7
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 7 -3.7645 -10.4940
LOGS LOGP    
$$$$ 0.9953    

Links to the same SMILES compounds

LIGANDBOX C12560 D00429 PDB_ROC
CHEMBL CHEMBL114 CHEMBL1354734 CHEMBL1626453 CHEMBL282042 CHEMBL321448
CHEMBL405969 CHEMBL438376 CHEMBL441832 CHEMBL73880 CHEMBL83506
ZINC ZINC03914596
PUBCHEM 10604536 10604591 10699725 10770765 11422480
11433871 11803321 11803322 15955249 15955269 15955292
15955340 15955604 15956696 16729301 16729304 21014209
21873167 23238238 23375929 3000787 3000788 3001969
3002093 3006571 3013141 3013142 3579812 405421
441243 44314092 44340922 44341147 44354524 45040389
454468 454469 454470 455302 455303 455321
455323 461994 462011 463900 464136 464734
465621 466470 466569 466570 471537 471538
472055 473395 474556 474567 474835 474837
474879 475684 477518 479893 479901 480158
481644 482530 486004 54717613 5472919 5481369
56967951 56967952 56968005 56968006 56968062 59793479
59871017 59923166 59964683 60787 60934 60935
6478980 6482989 6604588 6604589 9574993 9877040
9898312 9941342 9963763


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