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- ChemComp-0DO: (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0DO
NameName: (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-4-pyridin-4-ylsulfonylpiperidine-2-carboxamide (PubChem)
  • (2r,4s)-N-Tert-Butyl-1-[(2s,3s)-3-{[(2,6-Dimethylphenoxy)acetyl]amino}-2-Hydroxy-4-Phenylbutyl]-4-(Pyridin-4-Ylsulfonyl)piperidine-2-Carboxamide (PubChem)
Annotation
  • Function: inhibitor of HIV-2 protease, EC: 3.4.23.47EC: inhibitor of HIV-2 protease, EC: 3.4.23.47 / Info source: PubMed: 7743130
External info
Familyhydroxyethylamine dipeptide isostere containing inhibitor

dimethylphenoxyacetyl-L-phenylalaninol-pipecolinic acid dipeptide isostere

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Chemical information

Composition
Formula: C35H46N4O6S / Number of atoms: 92 / Formula weight: 650.828 / Formal charge: 0
Others

1idb

DBA

SZ0

NTB

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0DO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1IDB / Model coordinates details: not provided / Subcomponent: DBA, SZ0, NTB
History
Create componentNov 7, 2008
Other modificationOct 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=S(=O)(c1ccncc1)C4CC(C(=O)NC(C)(C)C)N(CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3)CC4
CACTVS 3.370Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)CN3CC[CH](C[CH]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CN3CCC(CC3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C

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SMILES CANONICAL

CACTVS 3.370Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@@]3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C

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InChI

InChI 1.03InChI=1S/C35H46N4O6S/c1-24-10-9-11-25(2)33(24)45-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(21-30(39)34(42)38-35(3,4)5)46(43,44)27-14-17-36-18-15-27/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1

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InChIKey

InChI 1.03HJVDBHNPRUSMDC-QNRWOPMTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
OpenEye OEToolkits 1.7.0(1S,2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butyl]-4-pyridin-4-ylsulfonyl-piperidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1idb:
Crystal structures of HIV-2 protease in complex with inhibitors containing the hydroxyethylamine dipeptide isostere

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