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

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Basic information

EntryDatabase: PDB chemical components / ID: JZP
NameName: (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)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-10074

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)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
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: C33H35Cl2N3O6S / Number of atoms: 80 / Formula weight: 672.618 / Formal charge: 0
Others

3kdc

KNL

005

00B

00X

Type: peptide-like / PDB classification: HETAIN / Three letter code: JZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KDC / Subcomponent: KNL, 005, 00B, 00X
History
Create componentOct 23, 2009
Other modificationNov 11, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(Cl)cccc3Cl)Cc4ccccc4)CSC5(C)C
CACTVS 3.370CC1(C)SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](Cc4ccccc4)NC(=O)COc5c(Cl)cccc5Cl
OpenEye OEToolkits 1.7.0CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)COc3c(cccc3Cl)Cl)O)C(=O)NC4c5ccccc5CC4O)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)COc5c(Cl)cccc5Cl
OpenEye OEToolkits 1.7.0CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)COc3c(cccc3Cl)Cl)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C

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InChI

InChI 1.03InChI=1S/C33H35Cl2N3O6S/c1-33(2)30(31(42)37-27-21-12-7-6-11-20(21)16-25(27)39)38(18-45-33)32(43)28(41)24(15-19-9-4-3-5-10-19)36-26(40)17-44-29-22(34)13-8-14-23(29)35/h3-14,24-25,27-28,30,39,41H,15-18H2,1-2H3,(H,36,40)(H,37,42)/t24-,25+,27-,28-,30+/m0/s1

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InChIKey

InChI 1.03XMAMZSZKRBFNLW-UPZHSWQNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)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-dichlorophenoxy)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 1 items

PDB-3kdc:
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10074

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