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- BIRD-PRD_001093: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-i... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001093
StatusStatus: REF ONLY
NameD-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide

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BIRD information

TypePeptide-like / Thrombin inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • D-Phe-Pro-D-Arg-Ile inhibitor (PDB)
  • fPRI (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: C26H43N8O4 / Formula weight: 531.671
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(C)CC)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(N)=O
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C26H42N8O4/c1-3-16(2)21(22(28)35)33-23(36)19(11-7-13-31-26(29)30)32-24(37)20-12-8-14-34(20)25(38)18(27)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-21H,3,7-8,11-15,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31)/p+1/t16-,18+,19+,20-,21-/m0/s1

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InChIKey

InChI 1.03VPNBFWCPRFMOSM-MYGYKHERSA-O

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SYSTEMATIC NAME

ACDLabs 12.01D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide
OpenEye OEToolkits 1.7.6[azanyl-[[(4R)-5-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-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-3u8r:
Human thrombin complexed with D-Phe-Pro-D-Arg-Ile

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