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- BIRD-PRD_000940: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-t... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000940
StatusStatus: REF ONLY
NameD-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-threoninamide

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BIRD information

TypePeptide-like / Thrombin inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • D-Phe-Pro-D-Arg-D-Thr inhibitor (PDB)
  • fPRT (PDB)
Annotation
  • Function: Inhibitor of Thrombin, EC: 3.4.21.5EC: Inhibitor of Thrombin, EC: 3.4.21.5 / Info source: PubMed: 22457833
Source
  • synthetic construct (others), :
External info
FamilyDP-P-DR-DT based inhibitors

D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-threoninamide / D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide / D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide

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Chemical information

Composition
Formula: C24H39N8O5 / Formula weight: 519.617
OthersType: peptide-like
History
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)N)C(O)C)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370C[CH](O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(N)=O
OpenEye OEToolkits 1.7.6CC(C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2)C(N)=O
OpenEye OEToolkits 1.7.6C[C@@H]([C@H](C(=O)N)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N)O

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InChI

InChI 1.03InChI=1S/C24H38N8O5/c1-14(33)19(20(26)34)31-21(35)17(9-5-11-29-24(27)28)30-22(36)18-10-6-12-32(18)23(37)16(25)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,33H,5-6,9-13,25H2,1H3,(H2,26,34)(H,30,36)(H,31,35)(H4,27,28,29)/p+1/t14-,16-,17-,18+,19-/m1/s1

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InChIKey

InChI 1.03DQDTXGOXVWFJHV-RXABAKJHSA-O

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SYSTEMATIC NAME

ACDLabs 12.01D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-threoninamide
OpenEye OEToolkits 1.7.6[azanyl-[[(4R)-5-[[(2R,3S)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

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PDB entries

Showing all 1 items

PDB-3u8o:
Human thrombin complexed with D-Phe-Pro-D-Arg-D-Thr

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