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- ChemComp-G10: (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: G10
NameName: (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

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Chemical information

Composition
Formula: C27H35F2N3O7S / Number of atoms: 75 / Formula weight: 583.645 / Formal charge: 0
Others

4u8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G10 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U8W
History
Create componentAug 7, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 5, 2014
Initial releaseNov 5, 2014
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 12.01FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC3
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC(F)(F)[CH]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)(F)F)O)S(=O)(=O)c4ccc(cc4)N

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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(F)(F)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2C(CO3)(F)F)O)S(=O)(=O)c4ccc(cc4)N

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InChI

InChI 1.03InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1

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InChIKey

InChI 1.03UQYAKJSDOQPRAX-YCXOGWGTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 1.9.2[(3R,3aS,6aS)-4,4-bis(fluoranyl)-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 3 items

PDB-4u8w:
HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand)

PDB-4yhq:
Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A

PDB-6dj7:
HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand)

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