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- ChemComp-FQ1: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: FQ1
NameName: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate

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Chemical information

Composition
Formula: C29H38F2N2O8S / Number of atoms: 80 / Formula weight: 612.682 / Formal charge: 0
Others

6d0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D0E
History
Create componentApr 11, 2018
Initial releaseMay 1, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(OC)ccc(cc1)S(=O)(N(CC(C(Cc2cc(cc(c2)F)F)NC(=O)OC3CCOC4OCCC34)O)CC(C)C)=O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)O[CH]3CCO[CH]4OCC[CH]34
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C29H38F2N2O8S/c1-18(2)16-33(42(36,37)23-6-4-22(38-3)5-7-23)17-26(34)25(14-19-12-20(30)15-21(31)13-19)32-29(35)41-27-9-11-40-28-24(27)8-10-39-28/h4-7,12-13,15,18,24-28,34H,8-11,14,16-17H2,1-3H3,(H,32,35)/t24-,25-,26+,27-,28+/m0/s1

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InChIKey

InChI 1.03HRXJYCTXLRLZAD-AJIIGFCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
OpenEye OEToolkits 2.0.6[(3~{a}~{S},4~{S},7~{a}~{R})-3,3~{a},4,5,6,7~{a}-hexahydro-2~{H}-furo[2,3-b]pyran-4-yl] ~{N}-[(2~{S},3~{R})-1-[3,5-bis(fluoranyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-6d0e:
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13

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