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- ChemComp-006: (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 006
NameName: (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Synonyms: KNI-10006

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem)
Annotation
  • Function: Inhibitor of HIV-1 protease, EC: 3.4.23.16EC: Inhibitor of HIV-1 protease, EC: 3.4.23.16 / Info source: PubMed: 20028396
  • Function: Inhibitor of Plasmepsin-1, EC: 3.4.23.38EC: Inhibitor of Plasmepsin-1, EC: 3.4.23.38 / Info source: PubMed: 21521654
  • Function: Inhibitor of histo-aspartic protease / Info source: PubMed: 19285084
External info
Familyallophenylnorstatine containing aspartic protease inhibitors

kynostatin 272 / KNI-764 / KNI-577 ...kynostatin 272 / KNI-764 / KNI-577 / KNI-10772 / KNI-10006 / KNI-10075 / KNI-10562 / KNI-10673 / KNI-10681 / KNI-10683 / KNI-10729 / KNI-10074 / KNI-10265 / KNI-1689 / KNI-10033 / KNI-10395

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Chemical information

Composition
Formula: C35H41N3O6S / Number of atoms: 86 / Formula weight: 631.782 / Formal charge: 0
Others

3fnu

DBA

005

00B

00X

Type: peptide-like / PDB classification: HETAIN / Three letter code: 6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FNU / Subcomponent: DBA, 005, 00B, 00X
History
Create componentJul 3, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
CACTVS 3.370Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C

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SMILES CANONICAL

CACTVS 3.370Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C

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InChI

InChI 1.03InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1

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InChIKey

InChI 1.03KKTYZYHUPKXLPL-RIQJEONASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
OpenEye OEToolkits 1.7.0(4R)-3-[(2S,3S)-3-[2-(2,6-dimethylphenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

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PDB entries

Showing all 3 items

PDB-3fnu:
Crystal structure of KNI-10006 bound histo-aspartic protease (HAP) from Plasmodium falciparum

PDB-3kdb:
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10006

PDB-3qs1:
Crystal structure of KNI-10006 complex of Plasmepsin I (PMI) from Plasmodium falciparum

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