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- ChemComp-2Z3: N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylme... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Z3
NameName: N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide
Synonyms: CP-81,282

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • CP 81282 (Scifinder)
  • CP-81,282 (PDB)
  • L-Norleucinamide, N-(4-morpholinylcarbonyl)-L-phenylalanyl-N-[(1S)-1-(cyclohexylmethyl)-3,3-difluoro-4-(methylamino)-2,4-dioxobutyl]-(9CI) (Scifinder)
  • L-Norleucinamide, N-(4-morpholinylcarbonyl)-L-phenylalanyl-N-[1-(cyclohexylmethyl)-3,3-difluoro-4-(methylamino)-2,4-dioxobutyl]-, (S)- (Scifinder)
Annotation
  • Function: Inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22EC: Inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22 / Info source: PubMed: 1304340
External info
Familystatine and statine derivative containing inhibitors

N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1R,2R)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-6-[(methylcarbamothioyl)ammonio]-L-norleucinamide / CP-81,282, MOR-PHE-NLE-CHF-NME / Terlakiren inhibitor CP-80,794

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Chemical information

Composition
Formula: C32H49F2N5O7 / Number of atoms: 95 / Formula weight: 653.758 / Formal charge: 0
Others

1epo

MOR

PHE

NLE

CHF

NME

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2Z3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1epo / Model coordinates details: not provided / Subcomponent: MOR, PHE, NLE, CHF, NME
History
Create componentAug 28, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N3CCOCC3
CACTVS 3.341CCCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC

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InChI

InChI 1.03InChI=1S/C32H49F2N5O7/c1-3-4-15-24(27(40)38-26(21-23-13-9-6-10-14-23)32(44,45)31(33,34)29(42)35-2)36-28(41)25(20-22-11-7-5-8-12-22)37-30(43)39-16-18-46-19-17-39/h5,7-8,11-12,23-26,44-45H,3-4,6,9-10,13-21H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t24-,25-,26-/m0/s1

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InChIKey

InChI 1.03IPZOKQNUWWOCTK-GSDHBNRESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide
OpenEye OEToolkits 1.5.0N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-methylamino-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide

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PDB entries

Showing all 2 items

PDB-1epo:
ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH CP-81,282 (MOR PHE NLE CHF NME)

PDB-2jxr:
STRUCTURE OF YEAST PROTEINASE A

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