ChemComp-0PP: (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-...

Basic information

• Entry: Database: PDB chemical components / ID: 0PP
• Name: Name: (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide

BIRD information

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

Synonyms

• Butanediamide, 2-(1,1-dimethylethyl)-N4-(1-ethylpropyl)-N1-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-1-oxo-2-[(2-quinolinylcarbonyl)amino]butyl]amino]-4-phenylbutyl]-, (2R)- (Scifinder)

Annotation

• Function: Inhibitor of HIV-2 PROTEASE, EC: 3.4.23.47EC: Inhibitor of HIV-2 PROTEASE, EC: 3.4.23.47 / Info source: PubMed: 9216835

External info

• ChemSpider: 393849
• PubChem: 446516

Family

hydroxyethylamine dipeptide isostere INHIBITOR

N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}- 2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide / (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl] amino}butyl]butanediamide

Chemical information

Composition

Formula: C₃₇H₅₁N₅O₆ / Number of atoms: 99 / Formula weight: 661.831 / Formal charge: 0

Others

1jld

QNC

THR

PKC

R35

D0M

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0PP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1JLD / Model coordinates details: not provided / Subcomponent: QNC, THR, PKC, R35, D0M

History

Create component	Nov 7, 2008
Other modification	Nov 3, 2010
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

• External links: UniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C
• CACTVS 3.370: CCC(CC)NC(=O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C(C)(C)C
• OpenEye OEToolkits 1.7.0: CCC(CC)NC(=O)CC(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C

SMILES CANONICAL

• CACTVS 3.370: CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C
• OpenEye OEToolkits 1.7.0: CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C

InChI

• InChI 1.03: InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1

InChIKey

• InChI 1.03: LUQGXGNLGWQNMB-BJPNTFJISA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2R)-2-tert-butyl-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]-N~4~-(pentan-3-yl)butanediamide
• OpenEye OEToolkits 1.7.0: (2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-2-(quinolin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butyl]-N'-pentan-3-yl-butanediamide

PDB entries

Showing all 1 items

PDB-1jld:
Potent hiv protease inhibitors containing a novel (hydroxyethyl)amide isostere