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- ChemComp-QHA: (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHA
NameName: (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate

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Chemical information

Composition
Formula: C32H41FN4O9S / Number of atoms: 88 / Formula weight: 676.753 / Formal charge: 0
Others

5agz

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AGZ
History
Create componentFeb 4, 2015
Initial releaseMay 6, 2015
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=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCC(\F)=C)COC4OC3)Cc5ccccc5
CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](OCC(F)=C)[CH]45
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCC(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC

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SMILES CANONICAL

CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCC(F)=C)[C@@H]45
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OCC(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC

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InChI

InChI 1.03InChI=1S/C32H41FN4O9S/c1-19(2)14-37(47(40,41)22-10-11-23-26(13-22)45-31(34-4)35-23)15-25(38)24(12-21-8-6-5-7-9-21)36-32(39)46-28-18-44-30-29(28)27(17-43-30)42-16-20(3)33/h5-11,13,19,24-25,27-30,38H,3,12,14-18H2,1-2,4H3,(H,34,35)(H,36,39)/t24-,25+,27-,28-,29-,30+/m0/s1

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InChIKey

InChI 1.03KIRATFTWNBTKGN-CFUDKJTHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
OpenEye OEToolkits 1.7.6[(3R,3aS,4R,6aR)-3-(2-fluoranylprop-2-enoxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

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PDB-5agz:
Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II)

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