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- ChemComp-DJR: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-H... -

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Basic information

EntryDatabase: PDB chemical components / ID: DJR
NameName: (3R,3as,6ar)-hexahydrofuro[2,3-B]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]carbamate

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Chemical information

Composition
Formula: C28H38N2O8S / Number of atoms: 77 / Formula weight: 562.675 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJR
History
Create componentAug 24, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)Cc4ccccc4
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)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](Cc2ccccc2)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](Cc1ccccc1)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/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1

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InChIKey

InChI 1.03BINXAIIXOUQUKC-UIPNDDLNSA-N

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SYSTEMATIC NAME

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

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Co-crystal structure of HIV-1 protease bound to a mutant resistant inhibitor UIC-98038

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