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- ChemComp-55A: N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 55A
NameName: N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide

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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: C30H42N4O5S2 / Number of atoms: 83 / Formula weight: 602.808 / Formal charge: 0
Others

3sa7

ACE

LEU

FI0

B6S

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 55A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SA7 / Subcomponent: ACE, LEU, FI0, B6S
History
Create componentJun 6, 2011
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=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)CC(C)C)C
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.7.2CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.7.2CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3

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InChI

InChI 1.03InChI=1S/C30H42N4O5S2/c1-6-21(4)17-34(41(38,39)24-12-13-25-29(16-24)40-19-31-25)18-28(36)26(15-23-10-8-7-9-11-23)33-30(37)27(14-20(2)3)32-22(5)35/h7-13,16,19-21,26-28,36H,6,14-15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t21-,26-,27-,28+/m0/s1

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InChIKey

InChI 1.03DTBCRFWBLISCCS-WNQFUHBBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide
OpenEye OEToolkits 1.7.2(2S)-2-acetamido-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-4-methyl-pentanamide

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PDB entries

Showing all 1 items

PDB-3sa7:
Crystal structure of wild-type HIV-1 protease in complex with AF55

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