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- ChemComp-0E6: amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0E6
NameName: amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met
Synonyms: benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone (PDB)
Annotation
  • Function: inhibitor of cathepsin B, EC: 3.4.22.1EC: inhibitor of cathepsin B, EC: 3.4.22.1 / Info source: PubMed: 7890671
FamilyRS-chloromethylketone inhibitor

amino{[(4R)-4-{[(benzyloxy)carbonyl]amino}-5-({(1R)-1-[(benzyloxy)methyl]-3-chloro-2-oxopropyl}amino)-5- oxopentyl]amino}methaniminium

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Chemical information

Composition
Formula: C25H33ClN5O5 / Number of atoms: 69 / Formula weight: 519.013 / Formal charge: 1
Others

1the

PHQ

ARG

SEM

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1THE / Model coordinates details: not provided / Subcomponent: PHQ, ARG, SEM, 0QE
History
Create componentNov 7, 2008
Other modificationJan 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsJun 5, 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(OCc1ccccc1)NC(C(=O)NC(C(=O)CCl)COCc2ccccc2)CCCNC(=[NH2+])\\N
CACTVS 3.385NC(=[NH2+])NCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](COCc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)COCC(C(=O)CCl)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)COC[C@@H](C(=O)CCl)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C25H32ClN5O5/c26-14-22(32)21(17-35-15-18-8-3-1-4-9-18)30-23(33)20(12-7-13-29-24(27)28)31-25(34)36-16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,30,33)(H,31,34)(H4,27,28,29)/p+1/t20-,21-/m0/s1

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InChIKey

InChI 1.03ZCPUCLRLZWEDRC-SFTDATJTSA-O

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SYSTEMATIC NAME

ACDLabs 12.01amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}methaniminium
OpenEye OEToolkits 1.7.0[azanyl-[[(4S)-5-[[(2S)-4-chloro-3-oxo-1-phenylmethoxy-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]methylidene]azanium

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PDB entries

Showing all 1 items

PDB-1the:
CRYSTAL STRUCTURES OF RECOMBINANT RAT CATHEPSIN B AND A CATHEPSIN B-INHIBITOR COMPLEX: IMPLICATIONS FOR STRUCTURE-BASED INHIBITOR DESIGN

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