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

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KNJ
NameName: (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop
Synonyms: KNI-1689

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide (PubChem)
  • (R)-N-(2-Methylallyl)-3-[(2S,3S)-3-(4-amino-2,6-dimethyphenoxyacetyl) (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: 19954246
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: C30H40N4O5S / Number of atoms: 80 / Formula weight: 568.727 / Formal charge: 0
Others

3a2o

K0L

005

00B

IRS

Type: peptide-like / PDB classification: HETAIN / Three letter code: KNJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A2O / Subcomponent: K0L, 005, 00B, IRS
History
Create componentMay 29, 2009
Other modificationNov 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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(NCC(=C)/C)C3N(C(=O)C(O)C(NC(=O)COc1c(cc(N)cc1C)C)Cc2ccccc2)CSC3(C)C
CACTVS 3.370CC(=C)CNC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NCC(=C)C)(C)C)O)C)N

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SMILES CANONICAL

CACTVS 3.370CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C
OpenEye OEToolkits 1.7.0Cc1cc(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC(=C)C)(C)C)O)C)N

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InChI

InChI 1.03InChI=1S/C30H40N4O5S/c1-18(2)15-32-28(37)27-30(5,6)40-17-34(27)29(38)25(36)23(14-21-10-8-7-9-11-21)33-24(35)16-39-26-19(3)12-22(31)13-20(26)4/h7-13,23,25,27,36H,1,14-17,31H2,2-6H3,(H,32,37)(H,33,35)/t23-,25-,27+/m0/s1

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InChIKey

InChI 1.03YCDHYYBDJVMMOY-SCTDOJESSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3a2o:
Crystal Structure of HIV-1 Protease Complexed with KNI-1689

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