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- ChemComp-2Y3: N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Y3
NameName: N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide (PDB)
  • NME-CAL-HIS-PHE-BOC (PubChem)
  • tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3 -(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate (PubChem)
Annotation
  • Function: inhibitor of saccharopepsin, EC: 3.4.23.25EC: inhibitor of saccharopepsin, EC: 3.4.23.25 / Info source: PubMed: 11061973
External info
FamilyALC_hydroxyethylene containing peptide-like inhibitor

CP-108,420 / CP-72,647 / CP81,198

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Chemical information

Composition
Formula: C37H58N6O6 / Number of atoms: 107 / Formula weight: 682.893 / Formal charge: 0
Others

1fq7

BOC

PHE

HIS

MP0

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2Y3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FQ7 / Subcomponent: BOC, PHE, HIS, MP0
History
Create componentNov 10, 2010
Modify descriptorJun 4, 2011
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)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cncn2)CC3CCCCC3
CACTVS 3.370CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC

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SMILES CANONICAL

CACTVS 3.370CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC

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InChI

InChI 1.03InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30+,31+,32+/m1/s1

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InChIKey

InChI 1.03REDPJRNIRCVACW-UGMRNKNYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide
OpenEye OEToolkits 1.7.0tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1fq7:
X-RAY STRUCTURE OF INHIBITOR CP-72,647 BOUND TO SACCHAROPEPSIN

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