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- BIRD-PRD_001171: Serine protease inhibitor BEZ-NLE-LYS-ARG-M9P -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001171
StatusStatus: REF ONLY
NameSerine protease inhibitor BEZ-NLE-LYS-ARG-M9P

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C32H57F3N11O5 / Formula weight: 732.861
OthersType: peptide-like
History
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(=O)NC(C(=O)NC(C(=O)NC(CCCNC(=[NH2+])\N)C(O)C(F)(F)F)CCCNC(=[NH2+])\N)CCCC[NH3+])CCCC)c1ccccc1
CACTVS 3.385CCCC[CH](NC(=O)c1ccccc1)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F
OpenEye OEToolkits 1.7.6CCCCC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(C(F)(F)F)O)NC(=O)c1ccccc1

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F
OpenEye OEToolkits 1.7.6CCCC[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(C(F)(F)F)O)NC(=O)c1ccccc1

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InChI

InChI 1.03InChI=1S/C32H54F3N11O5/c1-2-3-13-22(44-26(48)20-11-5-4-6-12-20)28(50)45-23(14-7-8-17-36)29(51)46-24(16-10-19-42-31(39)40)27(49)43-21(25(47)32(33,34)35)15-9-18-41-30(37)38/h4-6,11-12,21-25,47H,2-3,7-10,13-19,36H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/p+3/t21-,22-,23-,24-,25-/m0/s1

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InChIKey

InChI 1.03JPSGEMAGXBLHRA-KEOOTSPTSA-Q

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SYSTEMATIC NAME

ACDLabs 12.01N-benzoyl-L-norleucyl-6-ammonio-L-norleucyl-N~5~-[amino(iminio)methyl]-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1,1,1-trifluoro-2-hydroxyhexan-3-yl]-L-ornithinamide
OpenEye OEToolkits 1.7.6[[[(4S)-4-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-benzamidohexanoyl]amino]hexanoyl]amino]-5-[[azaniumylidene(azanyl)methyl]amino]pentanoyl]amino]-6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium

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PDB entries

Showing all 2 items

PDB-2m9p:
NMR structure of an inhibitor bound dengue NS3 protease

PDB-2m9q:
NMR structure of an inhibitor bound dengue NS3 protease

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