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- ChemComp-0G7: D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 0G7
NameName: D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide
Synonyms: d-Phe-Pro-Arg chloromethylketone (PPACK)

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem)
  • Phe-Pro-Arg-Chloromethylketone (PubChem)
Annotation
  • Function: Inhibitor of THROMBIN, EC: 3.4.21.5EC: Inhibitor of THROMBIN, EC: 3.4.21.5 / Info source: PubMed: 8102368
External info
FamilyPPACK

D-Phe-Pro-Arg-CH2Cl / D-Phe-Pro-Arg chloromethylketone (PPACK) / N(alpha)-((acetylthio)acetyl)-phenylalanyl-prolyl-arginine chloromethyl ketone

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Chemical information

Composition
Formula: C21H31ClN6O3 / Number of atoms: 62 / Formula weight: 450.962 / Formal charge: 0
Others

1hut

DPN

PRO

ARG

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0G7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HUT / Subcomponent: DPN, PRO, ARG, 0QE
History
Create componentNov 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / 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 12.01O=C(NC(C(=O)CCl)CCCNC(=[N@H])N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N

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SMILES CANONICAL

CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N

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InChI

InChI 1.03InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1

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InChIKey

InChI 1.03KWPACVJPAFGBEQ-IKGGRYGDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide
OpenEye OEToolkits 1.7.0(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo-hexan-3-yl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 5 items

PDB-1hut:
THE STRUCTURE OF ALPHA-THROMBIN INHIBITED BY A 15-MER SINGLE-STRANDED DNA APTAMER

PDB-2fir:
Crystal structure of DFPR-VIIa/sTF

PDB-2hpp:
Structures of the noncovalent complexes of human and bovine prothrombin fragment 2 with human ppack-thrombin

PDB-2hpq:
Structures of the noncovalent complexes of human and bovine prothrombin fragment 2 with human ppack-thrombin

PDB-3pmh:
Mechanism of Sulfotyrosine-Mediated Glycoprotein Ib Interaction with Two Distinct alpha-Thrombin Sites

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