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- ChemComp-385: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-[(1,3-BENZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: 385
NameName: (3R,3as,6ar)-hexahydrofuro[2,3-B]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(isobutyl)amino]-2-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propyl]carbamate

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Chemical information

Composition
Formula: C33H41N3O10S2 / Number of atoms: 89 / Formula weight: 703.823 / Formal charge: 0
Others

2fdd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 385 / Model coordinates PDB-ID: 2FDD
History
Create componentJan 23, 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=S(=O)(c2ccc1OCOc1c2)N(CC(C)C)CC(O)C(NC(=O)OC3C4CCOC4OC3)Cc6ccc(OCc5nc(sc5)C)cc6
CACTVS 3.341CC(C)CN(C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc6OCOc6c5
OpenEye OEToolkits 1.5.0Cc1nc(cs1)COc2ccc(cc2)CC(C(CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)O)NC(=O)OC5COC6C5CCO6

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SMILES CANONICAL

CACTVS 3.341CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc6OCOc6c5
OpenEye OEToolkits 1.5.0Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](C[N@](CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)O)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6

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InChI

InChI 1.03InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1

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InChIKey

InChI 1.03JORVRJNILJXMMG-OLNQLETPSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-2fdd:
Crystal structure of HIV protease D545701 bound with GW0385

PDB-2fde:
Wild type HIV protease bound with GW0385

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