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- ChemComp-0ZX: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboran... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZX
NameName: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-(Tert-Butoxycarbonyl)-L-Alanyl-N-[(1s)-5-Amino-1-(Diethoxyboranyl)pentyl]-L-Valinamide (PubChem)
Annotation
  • Function: Inhibitor of BETA-TRYPSIN, EC: 3.4.21.4EC: Inhibitor of BETA-TRYPSIN, EC: 3.4.21.4 / Info source: PubMed: 7599119
External info
FamilyTripeptide boronates esterified at the boron by alcohols

T-BUTOXY-ALA-VAL-BORO-LYS 1,3-PROPANEDIOL MONOESTER / T-BUTOXY-ALA-VAL-BORO-LYS ETHYL ESTER / T-BUTOXY-ALA-VAL-BORO-LYS METHYL ESTER

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Chemical information

Composition
Formula: C22H45BN4O6 / Number of atoms: 78 / Formula weight: 472.427 / Formal charge: 0
Others

1btx

BOC

ALA

VAL

0AY

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BTX / Model coordinates details: not provided / Subcomponent: BOC, ALA, VAL, 0AY
History
Create componentFeb 4, 2009
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 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)OCC)CCCCN)C(C)C)C
CACTVS 3.352CCOB(OCC)[CH](CCCCN)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(C)C

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SMILES CANONICAL

CACTVS 3.352CCOB(OCC)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C

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InChI

InChI 1.03InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03GIVAJOGGLRHKIW-BZSNNMDCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
OpenEye OEToolkits 1.6.1tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-5-amino-1-diethoxyboranyl-pentyl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1btx:
Episelection: Novel Ki ~Nanomolar Inhibitors of Serine Proteases Selected by Binding or Chemistry on an Enzyme Surface

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