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- ChemComp-QFI: ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QFI
NameName: ({4-[(2S,3R)-2-({[(3R,3as,6ar)-hexahydrofuro[2,3-B]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonic acid

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Chemical information

Composition
Formula: C29H41N2O12PS / Number of atoms: 86 / Formula weight: 672.681 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: QFI
History
Create componentAug 24, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / 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 10.04O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccc(OCP(=O)(O)O)cc4
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
OpenEye OEToolkits 1.5.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1

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InChIKey

InChI 1.03VGMTVMSJTCIQMF-AJIIGFCHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonic acid
OpenEye OEToolkits 1.5.0[4-[(2S,3R)-2-[[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[3,2-d]furan-3-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid

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PDB-2i4d:
Crystal structure of WT HIV-1 protease with GS-8373

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