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- ChemComp-K13: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: K13
NameName: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate

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Chemical information

Composition
Formula: C28H39N3O7S / Number of atoms: 78 / Formula weight: 561.69 / Formal charge: 0
Others

3o99

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K13 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O99
History
Create componentAug 4, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=S(=O)(c1ccc(N)cc1)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.7.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.7.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N

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InChI

InChI 1.03InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1

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InChIKey

InChI 1.03NKLRQHQHYBFPSD-DRMLODCJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 1.7.0[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate

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PDB entries

Showing all 5 items

PDB-3o99:
Crystal Structure of wild-type HIV-1 Protease in complex with kd13

PDB-6dgy:
Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass1

PDB-6dh1:
Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with UMass1

PDB-6dh4:
Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass1

PDB-6dh7:
Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with UMass1

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