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- ChemComp-YUD: (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: YUD
NameName: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate

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Chemical information

Composition
Formula: C31H42N2O8S / Number of atoms: 84 / Formula weight: 602.739 / Formal charge: 0
Others

7m9w

Type: non-polymer / PDB classification: HETAIN / Three letter code: YUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M9W
History
Create componentMar 31, 2021
Initial releaseAug 31, 2022
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 12.01OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12
CACTVS 3.385CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH](O)CCc5c4
OpenEye OEToolkits 2.0.7CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4
OpenEye OEToolkits 2.0.7CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5O

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InChI

InChI 1.03InChI=1S/C31H42N2O8S/c1-3-20(2)17-33(42(37,38)23-10-11-24-22(16-23)9-12-27(24)34)18-28(35)26(15-21-7-5-4-6-8-21)32-31(36)41-29-19-40-30-25(29)13-14-39-30/h4-8,10-11,16,20,25-30,34-35H,3,9,12-15,17-19H2,1-2H3,(H,32,36)/t20-,25-,26-,27-,28+,29-,30+/m0/s1

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InChIKey

InChI 1.03HRBACQIPGZSMKH-YYVMTJSFSA-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-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]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-[[(2~{S})-2-methylbutyl]-[[(1~{S})-1-oxidanyl-2,3-dihydro-1~{H}-inden-5-yl]sulfonyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-7m9t:
HIV-1 Protease WT (NL4-3) in Complex with NR02-73

PDB-7m9w:
HIV-1 Protease (I84V) in Complex with NR02-73

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