ChemComp-E16: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amin...

Basic information

• Entry: Database: PDB chemical components / ID: E16
• Name: Name: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but; Synonyms: KNI-10683

BIRD information

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

Synonyms

• (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem)
• (4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-Azanyl-2-Phenyl-Ethanoyl]amino]-3,3-Dimethyl-Butanoyl]amino]-2-Hydroxy-4-Phenyl-Butanoyl]-N-[(2r)-3,3-Dimethylbutan-2-Yl]-5,5-Dimethyl-1,3-Thiazolidine-4-Carboxamide (PubChem)

Annotation

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

External info

• PubChem: 46238530

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: C₃₆H₅₃N₅O₅S / Number of atoms: 100 / Formula weight: 667.902 / Formal charge: 0

Others

3liv

004

TBG

005

00B

00D

Type: peptide-like / PDB classification: HETAIN / Three letter code: E16 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LIV / Model coordinates details: not provided / Subcomponent: 004, TBG, 005, 00B, 00D

History

Create component	Feb 5, 2010
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

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

Details

SMILES

• ACDLabs 12.01: O=C(NC(C)C(C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)N)C(C)(C)C)Cc2ccccc2)CSC3(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](N)c3ccccc3)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)N)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](N)c3ccccc3)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)N)O)(C)C

InChI

• InChI 1.03: InChI=1S/C36H53N5O5S/c1-22(34(2,3)4)38-32(45)29-36(8,9)47-21-41(29)33(46)27(42)25(20-23-16-12-10-13-17-23)39-31(44)28(35(5,6)7)40-30(43)26(37)24-18-14-11-15-19-24/h10-19,22,25-29,42H,20-21,37H2,1-9H3,(H,38,45)(H,39,44)(H,40,43)/t22-,25+,26+,27+,28-,29-/m1/s1

InChIKey

• InChI 1.03: RPTQNDJJLCIOJR-OBXVIOLMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-[(2S)-2-amino-2-phenylacetyl]-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-L-valinamide
• OpenEye OEToolkits 1.7.0: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

PDB entries

Showing all 1 items

PDB-3liv:
crystal structure of HTLV protease complexed with the inhibitor KNI-10683