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

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Basic information

EntryDatabase: PDB chemical components / ID: KGQ
NameName: diethyl ({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)phosphonate

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Chemical information

Composition
Formula: C33H49N2O12PS / Number of atoms: 98 / Formula weight: 728.787 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: KGQ
History
Create componentAug 24, 2006
Modify descriptorJun 4, 2011
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 10.04O=P(OCC)(OCC)COc1ccc(cc1)CC(NC(=O)OC2COC3OCCC23)C(O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4
CACTVS 3.341CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)OC3COC4C3CCO4)OCC

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SMILES CANONICAL

CACTVS 3.341CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](C[N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC

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InChI

InChI 1.03InChI=1S/C33H49N2O12PS/c1-6-45-48(38,46-7-2)22-44-26-10-8-24(9-11-26)18-29(34-33(37)47-31-21-43-32-28(31)16-17-42-32)30(36)20-35(19-23(3)4)49(39,40)27-14-12-25(41-5)13-15-27/h8-15,23,28-32,36H,6-7,16-22H2,1-5H3,(H,34,37)/t28-,29-,30+,31-,32+/m0/s1

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InChIKey

InChI 1.03FCLYPCIMVVLLRN-FXSYQQGGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04diethyl ({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)phosphonate
OpenEye OEToolkits 1.5.0[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[3,2-d]furan-3-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

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