ChemComp-E13: N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl...

Basic information

• Entry: Database: PDB chemical components / ID: E13
• Name: Name: N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide; Synonyms: KNI-10562

BIRD information

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

Synonyms

• N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-(2,2-dimethylpropylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem)
• N-[(2s,3s)-4-{(4r)-4-[(2,2-Dimethylpropyl)carbamoyl]-5,5-Dimethyl-1,3-Thiazolidin-3-Yl}-3-Hydroxy-4-Oxo-1-Phenylbutan-2-Yl]-N~2~-{(2s)-2-[(Methoxycarbonyl)amino]-2-Phenylacetyl}-3-Methyl-L-Valinamide (PubChem)

Annotation

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

External info

• PubChem: 46238528

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: C₃₇H₅₃N₅O₇S / Number of atoms: 103 / Formula weight: 711.911 / Formal charge: 0

Others

3lin

000

004

TBG

005

00B

NPT

Type: peptide-like / PDB classification: HETAIN / Three letter code: E13 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LIN / Model coordinates details: not provided / Subcomponent: 000, 004, TBG, 005, 00B, NPT

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 / BindingDB / Brenda / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NCC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)OC)C(C)(C)C)Cc2ccccc2)CSC3(C)C
• CACTVS 3.370: COC(=O)N[CH](C(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C(=O)N2CSC(C)(C)[CH]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3
• OpenEye OEToolkits 1.7.0: CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C

SMILES CANONICAL

• CACTVS 3.370: COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3
• OpenEye OEToolkits 1.7.0: CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C

InChI

• InChI 1.03: InChI=1S/C37H53N5O7S/c1-35(2,3)21-38-32(46)29-37(7,8)50-22-42(29)33(47)27(43)25(20-23-16-12-10-13-17-23)39-31(45)28(36(4,5)6)41-30(44)26(40-34(48)49-9)24-18-14-11-15-19-24/h10-19,25-29,43H,20-22H2,1-9H3,(H,38,46)(H,39,45)(H,40,48)(H,41,44)/t25-,26-,27-,28+,29+/m0/s1

InChIKey

• InChI 1.03: BNMOFZILPSBXGG-OTJWULCMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide
• OpenEye OEToolkits 1.7.0: methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-(2,2-dimethylpropylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenyl-butan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]amino]-2-oxo-1-phenyl-ethyl]carbamate

PDB entries

Showing all 1 items

PDB-3lin:
crystal structure of HTLV protease complexed with the inhibitor, KNI-10562