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- ChemComp-0Z6: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Z6
NameName: D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
Synonyms: FFRCK

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • D-Phe-Phe-Arg Chloromethylketone (eMolecules)
  • D-Phe-phe-arg-CH2Cl (PubChem, ChemSpider)
  • D-Phe-phe-arg-chloromethyl ketone (PubChem, ChemSpider)
  • Dppacmk (PubChem)
  • Dppacmkhe-arg-chloromethyl ketone (ChemSpider)
  • FFRCK (PDB, PubChem)
  • FFRCKmkhe-arg-chloromethyl ketone (ChemSpider)
  • L-Phenylalaninamide D-phenylalanyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(chloroacetyl)butyl]-(9CI) (Scifinder)
  • L-Phenylalaninamide D-phenylalanyl-N-[4-[(aminoiminomethyl)amino]-1-(chloroacetyl)butyl]-(S)- (Scifinder)
  • PPACK II (PDB, InhibitorSourceBook)
  • Phe-phe-arg-CH2-Cl (PubChem)
  • Phe-phe-arg-CH2-Clromethyl ketone (ChemSpider)
  • Phe-phe-arg-CK (PubChem)
  • Phe-phe-arg-CKloromethyl ketonene (ChemSpider)
  • Phe-phe-arg-chloromethyl ketone (PubChem)
  • Phe-phe-arg-chloromethyl ketonene (ChemSpider)
  • Phenylalanyl-phenylalanyl-arginine chloromethyl ketone (PubChem)
Annotation
  • Function: irreversible inhibitor of mammalian glandular kallikreins do not confuse with PPACK (Phe-Pro-Arg-CH2-Cl) or with Pro-Phe-Arg-CH2-Cl / Info source: PubChem
  • Pharmacological Action: Serine Proteinase Inhibitors, Cysteine Proteinase Inhibitors / Info source: PubChem
External info
FamilyPPACK II

D-Phe-Phe-Arg Chloromethylketone / D-PHENYLALANYL-N-[(3S)-6-CARBAMIMIDAMIDO-1-CHLORO-2-OXOHEXAN-3-YL]-L-PHENYLALANINAMIDE

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Chemical information

Composition
Formula: C25H36ClN6O3 / Number of atoms: 71 / Formula weight: 504.045 / Formal charge: 1
Others

1dan

DPN

PHE

AR7

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0Z6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1DAN / Model coordinates details: not provided / Subcomponent: DPN, PHE, AR7, 0QE
History
Other modificationJul 30, 2008
Other modificationJan 11, 2011
Modify synonymsFeb 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[NH2+])\N
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N

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InChI

InChI 1.03InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1

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InChIKey

InChI 1.03ZKHBINZTIMXMQW-CLAROIROSA-O

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SYSTEMATIC NAME

ACDLabs 12.01D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.0[azanyl-[[(4S,5S)-4-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-chloro-5-hydroxy-hexyl]amino]methylidene]azanium

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PDB entries

Showing all 7 items

1dan

1dva

1j9c

1qfk

3ela

4z6a

4zma

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