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- ChemComp-G77: (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)... -

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Basic information

EntryDatabase: PDB chemical components / ID: G77
NameName: (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

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Chemical information

Composition
Formula: C33H40F2N4O7S2 / Number of atoms: 88 / Formula weight: 706.82 / Formal charge: 0
Others

7to6

Type: non-polymer / PDB classification: HETAIN / Three letter code: G77 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TO6
History
Create componentJan 24, 2022
Initial releaseMar 2, 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 12.01Fc1cc(cc(F)c1)CC(NC(=O)OC1CC2CC3C(O2)OCC31)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3C[CH]4[CH](OC[CH]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC3CC4C2COC4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@H]3C[C@@H]4[C@@H](OC[C@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
OpenEye OEToolkits 2.0.7CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@@H]2C[C@H]3C[C@H]4[C@@H]2CO[C@H]4O3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7

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InChI

InChI 1.03InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-26-30(13-23)47-32(37-26)36-21-3-4-21)15-28(40)27(9-18-7-19(34)10-20(35)8-18)38-33(41)46-29-12-22-11-24-25(29)16-44-31(24)45-22/h5-8,10,13,17,21-22,24-25,27-29,31,40H,3-4,9,11-12,14-16H2,1-2H3,(H,36,37)(H,38,41)/t22-,24+,25+,27+,28-,29-,31+/m1/s1

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InChIKey

InChI 1.03NIEVROCNBOLPOX-ICXDCVPKSA-N

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PDB entries

Showing all 1 items

PDB-7to6:
HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2]

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