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- ChemComp-0JV: methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfony... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0JV
NameName: methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate

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Chemical information

Composition
Formula: C31H43N3O9S / Number of atoms: 87 / Formula weight: 633.753 / Formal charge: 0
Others

4dfg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0JV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DFG
History
Create componentJan 27, 2012
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 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2NC(=O)OC)C3)Cc4ccccc4
CACTVS 3.370COC(=O)N[CH]1CO[CH]2C[CH](C[CH]12)OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OCC3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)N[C@@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C@H]3NC(=O)OC)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C31H43N3O9S/c1-20(2)17-34(44(38,39)24-12-10-22(40-3)11-13-24)18-28(35)26(14-21-8-6-5-7-9-21)32-31(37)43-23-15-25-27(33-30(36)41-4)19-42-29(25)16-23/h5-13,20,23,25-29,35H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t23-,25-,26+,27-,28-,29-/m1/s1

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InChIKey

InChI 1.03XXQYXAWGNBWMGJ-YZGPKJBYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,3aR,5R,6aR)-3-[(methoxycarbonyl)amino]hexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate (non-preferred name)
OpenEye OEToolkits 1.7.6methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4dfg:
Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A

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