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PRD_000392

Summary
Name:N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide
Formula:C32 H57 N7 O6 S2
Formal charge:0
Fomular weight:699.968
Component type:peptide-like
Polymer sequences:MAS, PHE, LMF, STA, DCI
Non-polymer components:
BIRD class:Inhibitor
Represented as:single molecule
Families:FAM_000288

ProgramVersionName
ACDLabs12.01N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(3S,4S)-3-hydroxy-6-methyl-1-{[(2S)-2-methylbutyl]amino}-1-oxoheptan-4-yl]-N~6~-(methylcarbamothioyl)-L-lysinamide
OpenEye OEToolkits1.7.0(3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenyl-propanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCC(C)CC)CC(O)C(NC(=O)C(NC(=O)C(NS(=O)(=O)N(C)C)Cc1ccccc1)CCCCNC(=S)NC)CC(C)C
SMILES_CANONICALCACTVS3.370CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N(C)C
SMILESCACTVS3.370CC[CH](C)CNC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCCCNC(=S)NC)NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.0CC[C@H](C)CNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C)O
SMILESOpenEye OEToolkits1.7.0CCC(C)CNC(=O)CC(C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C)O
InChIInChI1.03InChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1
InChIKeyInChI1.03GBPRCFWBWHGSJH-BLVAWXTGSA-N

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PDB entries from 2024-09-18

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