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- ChemComp-AF8: 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: AF8
NameName: 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide

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BIRD information

TypePeptide-like / Inhibitor
Details
  • SYNTHETIC HIV-1 PROTEASE INHIBITOR
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C28H31N3O6S2 / Number of atoms: 70 / Formula weight: 569.692 / Formal charge: 0
Others

3sac

3HB

FV0

5TS

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AF8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SAC / Subcomponent: 3HB, FV0, 5TS
History
Create componentJun 6, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / 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)(c2sc(c1oncc1)cc2)N(CC(C)C)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
OpenEye OEToolkits 1.7.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4

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SMILES CANONICAL

CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4
OpenEye OEToolkits 1.7.2CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4

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InChI

InChI 1.03InChI=1S/C28H31N3O6S2/c1-19(2)17-31(39(35,36)27-12-11-26(38-27)25-13-14-29-37-25)18-24(33)23(15-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)16-21/h3-14,16,19,23-24,32-33H,15,17-18H2,1-2H3,(H,30,34)/t23-,24+/m0/s1

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InChIKey

InChI 1.03YMMHVVLAGFSMTG-BJKOFHAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide
OpenEye OEToolkits 1.7.2N-[(2S,3R)-4-[2-methylpropyl-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-3sac:
Crystal structure of wild-type HIV-1 protease in complex with AF80

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