BIRD-PRD_000236: N-acetyl-L-alanyl-N-{(1S)-3,3-difluoro-1-(1-methylethyl)-2,4-diox...

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000236
• Status: Status: REF ONLY
• Name: N-acetyl-L-alanyl-N-{(1S)-3,3-difluoro-1-(1-methylethyl)-2,4-dioxo-4-[(2-phenylethyl)amino]butyl}-L-prolinamide

BIRD information

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

Chemical information

Composition

Formula: C₂₅H₃₇F₂N₄O₅ / Formula weight: 511.582

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(C)C)C(O)C(F)(F)C(=O)[NH2+]CCc1ccccc1)C2N(C(=O)C(NC(=O)C)C)CCC2
• CACTVS 3.385: CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(C)=O)[CH](O)C(F)(F)C(=O)[NH2+]CCc2ccccc2
• OpenEye OEToolkits 1.7.6: CC(C)C(C(C(C(=O)[NH2+]CCc1ccccc1)(F)F)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)[C@H](O)C(F)(F)C(=O)[NH2+]CCc2ccccc2
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(C(C(=O)[NH2+]CCc2ccccc2)(F)F)O)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C25H36F2N4O5/c1-15(2)20(21(33)25(26,27)24(36)28-13-12-18-9-6-5-7-10-18)30-22(34)19-11-8-14-31(19)23(35)16(3)29-17(4)32/h5-7,9-10,15-16,19-21,33H,8,11-14H2,1-4H3,(H,28,36)(H,29,32)(H,30,34)/p+1/t16-,19+,20-,21+/m0/s1

InChIKey

• InChI 1.03: BPMZCRLIQGUKDU-NASSWSRMSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-alanyl-N-{(3S,4R)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-[(2-phenylethyl)ammonio]hexan-3-yl}-L-prolinamide
• OpenEye OEToolkits 1.7.6: [(4S)-4-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidin-2-yl]carbonylamino]-2,2-bis(fluoranyl)-5-methyl-3-oxidanyl-hexanoyl]-(2-phenylethyl)azanium

PDB entries

Showing all 1 items

PDB-4est:
CRYSTAL STRUCTURE OF THE COVALENT COMPLEX FORMED BY A PEPTIDYL ALPHA,ALPHA-DIFLUORO-BETA-KETO AMIDE WITH PORCINE PANCREATIC ELASTASE AT 1.78-ANGSTROMS RESOLUTION