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- ChemComp-0ZW: N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZW
NameName: N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • [(1R)-5-amino-1-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]-(3-hydroxypropoxy)borinic acid (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: C21H44BN4O7 / Number of atoms: 77 / Formula weight: 475.408 / Formal charge: 1
Others

1btw

BOC

ALA

VAL

BLY

PDO

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1btw / Model coordinates details: not provided / Subcomponent: BOC, ALA, VAL, BLY, PDO
History
Create componentAug 18, 2008
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(O)OCCCO)CCCC[NH3+])C(C)C)C
CACTVS 3.341CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])B(O)OCCCO
OpenEye OEToolkits 1.5.0B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OCCCO

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO
OpenEye OEToolkits 1.5.0B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OCCCO

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InChI

InChI 1.03InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1

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InChIKey

InChI 1.03JPOFXBAJTXFLAJ-ULQDDVLXSA-O

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SYSTEMATIC NAME

ACDLabs 10.04N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
OpenEye OEToolkits 1.5.0[(5R)-5-(hydroxy-(3-hydroxypropoxy)boranyl)-5-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]azanium

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PDB entries

Showing all 1 items

PDB-1btw:
Episelection: novel KI ~nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface

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