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- ChemComp-1EF: N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1EF
NameName: N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide

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Chemical information

Composition
Formula: C25H25N5O3 / Number of atoms: 58 / Formula weight: 443.498 / Formal charge: 0
Others

4ifh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1EF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IFH
History
Create componentJan 2, 2013
Modify value orderNov 25, 2013
Modify value orderNov 27, 2013
Initial releaseDec 18, 2013
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(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
CACTVS 3.385Cc1ccc(cc1)C(=O)NCc2cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4c3)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4ccccc4c3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c3)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C25H25N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1

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InChIKey

InChI 1.03QIIHKUBWBJHTFJ-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
OpenEye OEToolkits 1.7.64-methyl-N-[[1-[(2R)-1-naphthalen-2-yl-4-(oxidanylamino)-4-oxidanylidene-butan-2-yl]-1,2,3-triazol-4-yl]methyl]benzamide

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PDB entries

Showing all 1 items

PDB-4ifh:
Crystal structure of human insulin degrading enzyme (IDE) in complex with compound BDM44619

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