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- ChemComp-AI: (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY-6-PHENYLH... -

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Basic information

EntryDatabase: PDB chemical components / ID: AI
NameName: (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-cyclohexyl-3,4-dihydroxy-6-phenylhexane-2,5-diyl]bis[3-methyl-2-({[methyl(pyridin-2-ylmethyl)amino]carbonyl}amino)butanamide]

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Chemical information

Composition
Formula: C44H64N8O6 / Number of atoms: 122 / Formula weight: 801.029 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AI
History
Create componentFeb 3, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 10.04O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)CC4CCCCC4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](CC2CCCCC2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](CC2CCCCC2)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4

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InChI

InChI 1.03InChI=1S/C44H64N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7,9-10,13-18,21-24,29-30,32,35-40,53-54H,8,11-12,19-20,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1

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InChIKey

InChI 1.03JQIFSYRTTKZQMY-UNHORJANSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-cyclohexyl-3,4-dihydroxy-6-phenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-N-[(2S,3S,4S,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1-phenyl-hexan-2-yl]-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanamide

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PDB entries

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PDB-2fle:
Structural analysis of asymmetric inhibitor bound to the HIV-1 Protease V82A mutant

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