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- ChemComp-5FE: 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FE
NameName: 5,5,5-trifluoro-3-hydroxy-4-[2-(5,5,5-trifluoro-3-hydroxy-4-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-pentanoylamino)-propionylamino]-pentanoic acid methyl ester

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoate (PubChem)
Annotation
  • Function: Inhibitor of Plasmepsin 2, EC: 3.4.23.39EC: Inhibitor of Plasmepsin 2, EC: 3.4.23.39 / Info source: DOI:10.2210/pdb1xe5/pdb
External info
Familybis-trifluoromethyl pepstatin A analogues

bis-trifluoromethyl pepstatin A ester analogue / bis-trifluoromethyl pepstatin A acid analogue

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Chemical information

Composition
Formula: C29H47F6N5O9 / Number of atoms: 96 / Formula weight: 723.702 / Formal charge: 0
Others

1xe5

IVA

VAL

VAL

F3T

ALA

F3M

Type: peptide-like / PDB classification: HETAIN / Three letter code: 5FE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1XE5 / Subcomponent: IVA, VAL, VAL, F3T, ALA, F3M
History
Create componentSep 16, 2004
Other modificationNov 17, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(C(F)(F)F)C(O)CC(=O)NC(C(=O)NC(C(O)CC(=O)OC)C(F)(F)F)C)C(C)C)C(C)C)CC(C)C
CACTVS 3.370COC(=O)C[CH](O)[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.0CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)OC)O)C(F)(F)F)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370COC(=O)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O

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InChI

InChI 1.03InChI=1S/C29H47F6N5O9/c1-12(2)9-18(43)37-21(13(3)4)26(47)38-22(14(5)6)27(48)40-23(28(30,31)32)16(41)10-19(44)36-15(7)25(46)39-24(29(33,34)35)17(42)11-20(45)49-8/h12-17,21-24,41-42H,9-11H2,1-8H3,(H,36,44)(H,37,43)(H,38,47)(H,39,46)(H,40,48)/t15-,16-,17-,21-,22-,23+,24+/m0/s1

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InChIKey

InChI 1.03DBMUWIXNLHQYDY-OCVHHRCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oate (non-preferred name)
OpenEye OEToolkits 1.7.0methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoate

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PDB entries

Showing all 1 items

PDB-1xe5:
Structure of plasmepsin II in complex of an pepstatin analogue

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