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- ChemComp-6EF: N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]e... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EF
NameName: N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide

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Chemical information

Composition
Formula: C38H42N4O6 / Number of atoms: 90 / Formula weight: 650.763 / Formal charge: 0
Others

5ivs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6EF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IVS
History
Create componentMar 22, 2016
Initial releaseMay 18, 2016
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 12.01C(OC)(NC(C(=O)Nc3c(CCC1CNC(CO1)COC(=O)NCc2ccccc2)cccc3)C(c4ccccc4)c5ccccc5)=O
CACTVS 3.385COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[CH]4CN[CH](CO4)COC(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.4COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CCC4CNC(CO4)COC(=O)NCc5ccccc5

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SMILES CANONICAL

CACTVS 3.385COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.4COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5

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InChI

InChI 1.03InChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1

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InChIKey

InChI 1.03MYPZZBCHYVILMP-UKAHRKLESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
OpenEye OEToolkits 2.0.4methyl ~{N}-[(2~{S})-1-oxidanylidene-3,3-diphenyl-1-[[2-[2-[(2~{R},5~{S})-5-[(phenylmethyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]amino]propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5ivs:
Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5S)-5-(benzylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate

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