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- ChemComp-QIX: N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOBUTANOYL]-L... -

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Basic information

EntryDatabase: PDB chemical components / ID: QIX
NameName: N~2~-[(2R)-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxobutanoyl]-L-arginylglycylglycinamide

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Chemical information

Composition
Formula: C25H34N8O6 / Number of atoms: 73 / Formula weight: 542.587 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: QIX / Ideal coordinates details: Corina
History
Create componentJul 12, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(N)CNC(=O)CNC(=O)C(NC(=O)C(CC(=O)NO)Cc2ccc1c(cccc1)c2)CCCNC(=[N@H])N
CACTVS 3.341NC(=N)NCCC[CH](NC(=O)[CH](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)NCC(=O)NCC(=O)N)NC(=O)C(Cc1ccc2ccccc2c1)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C25H34N8O6/c26-20(34)13-30-22(36)14-31-24(38)19(6-3-9-29-25(27)28)32-23(37)18(12-21(35)33-39)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,18-19,39H,3,6,9,11-14H2,(H2,26,34)(H,30,36)(H,31,38)(H,32,37)(H,33,35)(H4,27,28,29)/t18-,19+/m1/s1

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InChIKey

InChI 1.03NINUSDCYEXCHSI-MOPGFXCFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(2R)-4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]-L-arginylglycylglycinamide
OpenEye OEToolkits 1.5.0(2R)-N-[(2S)-1-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-5-carbamimidamido-1-oxo-pentan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide

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PDB-3e4a:
Human IDE-inhibitor complex at 2.6 angstrom resolution

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