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- ChemComp-0ZJ: N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZJ
NameName: N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
Synonyms: ATA-FPR-CH2Cl; ATA-PPACK

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • AC1MIWA0 (PubChem)
  • ATA-FPR-CH2Cl (PDB)
  • ATA-PPACK (PDB)
  • Ata-fpr-CK (PubChem)
  • N(alpha)-((Acethylthio)acetyl)-phe-pro-arg-Ch2Cl (PubChem)
Annotation
  • Function: Inhibitor of THROMBIN, EC: 3.4.21.5EC: Inhibitor of THROMBIN, EC: 3.4.21.5 / Info source: PubMed: 14523451
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: C23H36ClN6O4S / Number of atoms: 71 / Formula weight: 528.088 / Formal charge: 1
Others

1nu9

MCR

DPN

PRO

AR7

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1NU9 / Model coordinates details: not provided / Subcomponent: MCR, DPN, PRO, AR7, 0QE
History
Create componentAug 5, 2008
Other modificationJan 12, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsMay 26, 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 12.01O=C(NC(CCCNC(=[NH2+])\\N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
CACTVS 3.385NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CS)[CH](O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS

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SMILES CANONICAL

CACTVS 3.385NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS

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InChI

InChI 1.03InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1

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InChIKey

InChI 1.03AZCCJYZROBVYNQ-ZSYWTGECSA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-1nu7:
Staphylocoagulase-Thrombin Complex

PDB-1nu9:
Staphylocoagulase-Prethrombin-2 complex

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