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- ChemComp-GR6: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: GR6
NameName: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate

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Chemical information

Composition
Formula: C32H42N2O9S / Number of atoms: 86 / Formula weight: 630.749 / Formal charge: 0
Others

3i6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GR6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I6O
History
Create componentJul 8, 2009
Modify aromatic flagJun 4, 2011
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=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN5CCCCC=CCCOc4cc(OC)ccc4S5(=O)=O
CACTVS 3.341COc1ccc2c(OCCC=CCCCCN(C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45)[S]2(=O)=O)c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)OCCC=CCCCCN(S2(=O)=O)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc2c(OCC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)[S]2(=O)=O)c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)OCC\C=C\CCCCN(S2(=O)=O)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O

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InChI

InChI 1.03InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3+/t25-,26-,27+,29-,31+/m0/s1

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InChIKey

InChI 1.03ZQJBDIZBNGQJDT-JZAADHNPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]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)-3-hydroxy-4-[(5E)-16-methoxy-12,12-dioxo-2-oxa-12$l^{6}-thia-11-azabicyclo[11.4.0]heptadeca-1(17),5,13,15-tetraen-11-yl]-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3i6o:
Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A

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