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- ChemComp-GRL: (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: GRL
NameName: (3as,5R,6ar)-hexahydro-2H-cyclopenta[B]furan-5-yl (2S,3S)-3-hydroxy-4-(4-(hydroxymethyl)-N-isobutylphenylsulfonamido)-1-phenylbutan-2-ylcarbamate

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Chemical information

Composition
Formula: C29H40N2O7S / Number of atoms: 79 / Formula weight: 560.702 / Formal charge: 0
Others

UIC

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GRL / Replaces: UIC
History
Create componentJun 19, 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)(c1ccc(cc1)CO)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2)C3)Cc4ccccc4
CACTVS 3.341CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C[CH]3CCO[CH]3C2)[S](=O)(=O)c4ccc(CO)cc4
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3CCOC3C2)O)S(=O)(=O)c4ccc(cc4)CO

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SMILES CANONICAL

CACTVS 3.341CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)[S](=O)(=O)c4ccc(CO)cc4
OpenEye OEToolkits 1.5.0CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)c4ccc(cc4)CO

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InChI

InChI 1.03InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1

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InChIKey

InChI 1.03VYBDPVQMILRSMK-GRXYLYAXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate
OpenEye OEToolkits 1.5.0[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-2hb3:
Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579

PDB-3ec0:
High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-06579A

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