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- ChemComp-01E: (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 01E
NameName: (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-
Synonyms: BILC 821

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • BILC 821 (SciFinder)
Annotation
  • Function: Inhibitor of HUMAN CYTOMEGALOVIRUS PROTEASE, EC: 3.4.21.-EC: Inhibitor of HUMAN CYTOMEGALOVIRUS PROTEASE, EC: 3.4.21.- / Info source: PubMed: 9731777
  • Function: BILC 821, a peptidomimetic inhibitor of HCMV protease. It contains an alpha-ketoamide as the activated carbonyl / Info source: DOI:10.1021/cr010184f
External info
FamilyPeptidomimetic inhibitor with activated carbonyl in an alpha-ketoamide moiety

BILC 821

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Chemical information

Composition
Formula: C31H44IN5O6 / Number of atoms: 87 / Formula weight: 709.615 / Formal charge: 0
Others

2wpo

DTG

TBG

ASM

0ML

Type: peptide-like / PDB classification: HETAIN / Three letter code: 01E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WPO / Model coordinates details: not provided / Subcomponent: DTG, TBG, ASM, 0ML
History
Create componentNov 7, 2008
Other modificationNov 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
CACTVS 3.370C[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)[CH](NC(=O)CC(C)(C)C)C(C)(C)C)[CH](O)C(=O)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.0CC(C(C(=O)NCc1ccc(cc1)I)O)NC(=O)C(CC(=O)n2cccc2)NC(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.0C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)NC(=O)[C@H](CC(=O)n2cccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C

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InChI

InChI 1.03InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1

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InChIKey

InChI 1.03DUBMDYQWHSIBPD-FBESYSLLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S)-3-{[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]propan-2-yl}-L-alpha-asparaginyl]-1H-pyrrol-2-yl}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide
OpenEye OEToolkits 1.7.0(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide

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PDB entries

Showing all 1 items

PDB-2wpo:
HCMV protease inhibitor complex

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