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- ChemComp-NJM: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJM
NameName: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate

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Chemical information

Composition
Formula: C28H38N2O8S / Number of atoms: 77 / Formula weight: 562.675 / Formal charge: 0
Others

6oxo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OXO
History
Create componentMay 14, 2019
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)C)S(c4ccc(cc4)CO)(=O)=O)O
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO)cc4
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO)cc4
OpenEye OEToolkits 2.0.7CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)CO

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InChI

InChI 1.03InChI=1S/C28H38N2O8S/c1-19(2)15-30(39(34,35)22-10-8-21(17-31)9-11-22)16-25(32)24(14-20-6-4-3-5-7-20)29-28(33)38-26-18-37-27-23(26)12-13-36-27/h3-11,19,23-27,31-32H,12-18H2,1-2H3,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1

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InChIKey

InChI 1.03VSKFMILERNHCAA-UIPNDDLNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
OpenEye OEToolkits 2.0.7[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-6oxo:
HIV-1 Protease NL4-3 WT in Complex with LR2-91

PDB-7ma0:
HIV-1 Protease (I84V) in Complex with LR2-91

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