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- ChemComp-5FP: 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: 5FP
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

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 4-[(2S)-2-(4-{(2S)-2-[(2S)-3-Methyl-2-(3-methylbutanoylamino)butanoylamino]-3-methylbutanoylamino}(3S,4R)-5,5,5-trifluoro-3-hydroxypentanoylamino)propanoylamino](3S,4R)-5,5,5-trifluoro-3-hydroxypentan (PubChem)
  • entanoic acid (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/pdb1xe6/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: C28H45F6N5O9 / Number of atoms: 93 / Formula weight: 709.675 / Formal charge: 0
Others

1xe6

IVA

VAL

VAL

F3T

ALA

F3T

Type: peptide-like / PDB classification: HETAIN / Three letter code: 5FP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1XE6 / Subcomponent: IVA, VAL, VAL, F3T, ALA, F3T
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)CC(=O)O)C(F)(F)F)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C
CACTVS 3.370CC(C)CC(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH]([CH](O)CC(=O)N[CH](C)C(=O)N[CH]([CH](O)CC(O)=O)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)O)O)C(F)(F)F)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)CC(O)=O)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@H]([C@H](CC(=O)O)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/C28H45F6N5O9/c1-11(2)8-17(42)36-20(12(3)4)25(47)37-21(13(5)6)26(48)39-22(27(29,30)31)15(40)9-18(43)35-14(7)24(46)38-23(28(32,33)34)16(41)10-19(44)45/h11-16,20-23,40-41H,8-10H2,1-7H3,(H,35,43)(H,36,42)(H,37,47)(H,38,46)(H,39,48)(H,44,45)/t14-,15-,16-,20-,21-,22+,23+/m0/s1

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InChIKey

InChI 1.03UDWBPCUKJLZZFA-AIBCRYBESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(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-oic acid (non-preferred name)
OpenEye OEToolkits 1.7.0(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]pentanoic acid

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PDB entries

Showing all 1 items

PDB-1xe6:
Structure of plasmepsin II in complex of an pepstatin analogue

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