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- ChemComp-G07: 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: G07
NameName: 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid

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Chemical information

Composition
Formula: C28H36N2O9S / Number of atoms: 76 / Formula weight: 576.658 / Formal charge: 0
Others

4i8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G07 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I8W
History
Create componentDec 13, 2012
Initial releaseJul 24, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 12.01O=C(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H36N2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)26(32)33)16-24(31)23(14-19-6-4-3-5-7-19)29-28(34)39-25-17-38-27-22(25)12-13-37-27/h3-11,18,22-25,27,31H,12-17H2,1-2H3,(H,29,34)(H,32,33)/t22-,23-,24+,25-,27+/m0/s1

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InChIKey

InChI 1.03YSTCRWMBLFPEMC-GAYSTUHSSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid
OpenEye OEToolkits 1.7.64-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4i8w:
Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL007

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