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- ChemComp-5B7: (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5B7
NameName: (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

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Chemical information

Composition
Formula: C30H42N2O9S / Number of atoms: 84 / Formula weight: 606.727 / Formal charge: 0
Others

5dgu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5B7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DGU
History
Create componentSep 1, 2015
Initial releaseOct 28, 2015
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / 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 12.01c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2CCOC3OCC(C23)OC)=O)Cc4ccccc4)CC(C)C)=O)OC
CACTVS 3.385CO[CH]1CO[CH]2OCC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC3C2C(CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2[C@H](CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C30H42N2O9S/c1-20(2)17-32(42(35,36)23-12-10-22(37-3)11-13-23)18-25(33)24(16-21-8-6-5-7-9-21)31-30(34)41-26-14-15-39-29-28(26)27(38-4)19-40-29/h5-13,20,24-29,33H,14-19H2,1-4H3,(H,31,34)/t24-,25+,26-,27-,28+,29-/m0/s1

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InChIKey

InChI 1.03GKKGOCPWBAJGKB-XYDZEHMXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 1.9.2[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5dgu:
Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A

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