ChemComp-E17: N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethyl...

Basic information

• Entry: Database: PDB chemical components / ID: E17
• Name: Name: N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide; Synonyms: KNI-10729

BIRD information

• Type: Peptide-like / Inhibitor
• Downloads: Molecular definition / Chemical definition / Family definition

Synonyms

• (4R)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-phenylacetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem)
• N-{(1s,2s)-1-Benzyl-3-[(4r)-5,5-Dimethyl-4-{[(1r)-1,2,2-Trimethylpropyl]carbamoyl}-1,3-Thiazolidin-3-Yl]-2-Hydroxy-3-Oxopropyl}-3-Methyl-N~2~-{(2s)-2-[(Morpholin-4-Ylacetyl)amino]-2-Phenylacetyl}-L-Valinamide (PubChem)

Annotation

• Function: Inhibitor of Human T-cell leukemia virus type 1 protease / Info source: PubMed: 20600105

External info

• PubChem: 46238531

Family

allophenylnorstatine containing aspartic protease inhibitors

kynostatin 272 / KNI-764 / KNI-577 / KNI-10772 / KNI-10006 / KNI-10075 / KNI-10562 / KNI-10673 / KNI-10681 / KNI-10683 / KNI-10729 / KNI-10074 / KNI-10265 / KNI-1689 / KNI-10033 / KNI-10395

Chemical information

Composition

Formula: C₄₂H₆₂N₆O₇S / Number of atoms: 118 / Formula weight: 795.043 / Formal charge: 0

Others

3lix

00E

004

TBG

005

00B

00D

Type: peptide-like / PDB classification: HETAIN / Three letter code: E17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LIX / Model coordinates details: not provided / Subcomponent: 00E, 004, TBG, 005, 00B, 00D

History

Create component	Feb 5, 2010
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(C)C(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)CN2CCOCC2)C(C)(C)C)Cc3ccccc3)CSC4(C)C
• CACTVS 3.370: C[CH](NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](NC(=O)CN3CCOCC3)c4ccccc4)C(C)(C)C)C(C)(C)C
• OpenEye OEToolkits 1.7.0: CC(C(C)(C)C)NC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)NC(=O)CN4CCOCC4)O)(C)C

SMILES CANONICAL

• CACTVS 3.370: C[C@@H](NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN3CCOCC3)c4ccccc4)C(C)(C)C)C(C)(C)C
• OpenEye OEToolkits 1.7.0: C[C@H](C(C)(C)C)NC(=O)[C@@H]1C(SCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)NC(=O)CN4CCOCC4)O)(C)C

InChI

• InChI 1.03: InChI=1S/C42H62N6O7S/c1-27(40(2,3)4)43-38(53)35-42(8,9)56-26-48(35)39(54)33(50)30(24-28-16-12-10-13-17-28)44-37(52)34(41(5,6)7)46-36(51)32(29-18-14-11-15-19-29)45-31(49)25-47-20-22-55-23-21-47/h10-19,27,30,32-35,50H,20-26H2,1-9H3,(H,43,53)(H,44,52)(H,45,49)(H,46,51)/t27-,30+,32+,33+,34-,35-/m1/s1

InChIKey

• InChI 1.03: SJJQJWGUMHGALA-UOFFPLLDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{(2S,3S)-4-[(4R)-4-{[(2R)-3,3-dimethylbutan-2-yl]carbamoyl}-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide
• OpenEye OEToolkits 1.7.0: (4R)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)-2-phenyl-ethanoyl]amino]butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

PDB entries

Showing all 1 items

PDB-3lix:
crystal structure of htlv protease complexed with the inhibitor KNI-10729