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- ChemComp-S8Y: 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: S8Y
NameName: 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C23H27N3O6 / Number of atoms: 59 / Formula weight: 441.477 / Formal charge: 0
Others

4cfd

Type: non-polymer / PDB classification: HETAIN / Three letter code: S8Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CFD
History
Create componentNov 14, 2013
Initial releaseNov 27, 2013
Modify descriptorSep 5, 2014
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)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=O)NC(C)(C)C)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)(C)NC(=O)[C@@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3

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InChI

InChI 1.03InChI=1S/C23H27N3O6/c1-23(2,3)25-20(27)18(14-8-6-5-7-9-14)24-22(30)26(4)12-15-10-11-16-19(32-13-31-16)17(15)21(28)29/h5-11,18H,12-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-/m1/s1

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InChIKey

InChI 1.03MTAQSNRDDITUHH-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[{[(1R)-2-(tert-butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.25-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4cfd:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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