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- ChemComp-H37: D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: H37
NameName: D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
Synonyms: FFRCK

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: inhibitor of gingipain R, EC: 3.4.22.37EC: inhibitor of gingipain R, EC: 3.4.22.37 / Info source: PubMed: 10523290
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: C25H33ClN6O3 / Number of atoms: 68 / Formula weight: 501.021 / Formal charge: 0
Others

1cvr

DPN

PHE

ARG

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: H37 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CVR / Subcomponent: DPN, PHE, ARG, 0QE
History
Create componentNov 9, 2010
Modify synonymsFeb 4, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(=[N@H])N
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)CCl
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)CCl)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)=N)C(=O)CCl
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)N

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InChI

InChI 1.03InChI=1S/C25H33ClN6O3/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/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1

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InChIKey

InChI 1.03PJFSUJMJVYGASC-HKBOAZHASA-N

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SYSTEMATIC NAME

ACDLabs 12.01D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.0(2R)-2-azanyl-N-[(2S)-1-[[(3S)-6-carbamimidamido-1-chloro-2-oxo-hexan-3-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-3-phenyl-propanamide

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PDB entries

Showing all 2 items

PDB-1cvr:
Crystal structure of the Arg specific cysteine proteinase gingipain R (RGPB)

PDB-7mat:
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR

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