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- ChemComp-0DS: N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leuc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0DS
NameName: N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide
Synonyms: ICI U24522

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C23H36N4O5 / Number of atoms: 68 / Formula weight: 448.556 / Formal charge: 0
Others

1umt

2HM

LEU

PHE

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0DS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1UMT / Model coordinates details: not provided / Subcomponent: 2HM, LEU, PHE, NH2
History
Create componentNov 10, 2008
Modify subcomponent listFeb 1, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / 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(NO)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)C)CC(C)C
CACTVS 3.341CC(C)C[CH](CC(=O)NO)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)NO)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N

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InChI

InChI 1.03InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1

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InChIKey

InChI 1.03HLSQLCOADIMQBK-QYZOEREBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide
OpenEye OEToolkits 1.5.0(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

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PDB entries

Showing all 2 items

PDB-1ums:
STROMELYSIN-1 CATALYTIC DOMAIN WITH HYDROPHOBIC INHIBITOR BOUND, PH 7.0, 32OC, 20 MM CACL2, 15% ACETONITRILE; NMR ENSEMBLE OF 20 STRUCTURES

PDB-1umt:
Stromelysin-1 catalytic domain with hydrophobic inhibitor bound, ph 7.0, 32oc, 20 mm cacl2, 15% acetonitrile; nmr average of 20 structures minimized with restraints

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