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- ChemComp-GR7: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GR7
NameName: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate

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Chemical information

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

5wlo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GR7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WLO
History
Create componentJul 28, 2017
Initial releaseOct 11, 2017
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 12.01c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC
CACTVS 3.385COc1ccc2c(COCC=CCCCCN(C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45)[S]2(=O)=O)c1
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)COCC=CCCCCN(S2(=O)=O)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(COC\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 2.0.6COc1ccc2c(c1)COC/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/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1

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InChIKey

InChI 1.03QVQZOHIOYHJWJV-RSNMJCISSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate
OpenEye OEToolkits 2.0.6[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[(8~{E})-15-methoxy-2,2-bis(oxidanylidene)-11-oxa-2$l^{6}-thia-3-azabicyclo[11.4.0]heptadeca-1(17),8,13,15-tetraen-3-yl]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB-5wlo:
a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands

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