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- ChemComp-CMQ: N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZY... -

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Basic information

EntryDatabase: PDB chemical components / ID: CMQ
NameName: N~2~-[(benzyloxy)carbonyl]-N-[(1S,2S)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-L-leucinamide

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Chemical information

Composition
Formula: C24H32N2O5 / Number of atoms: 63 / Formula weight: 428.521 / Formal charge: 0
Others

2fzs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CMQ / Model coordinates PDB-ID: 2FZS
History
Create componentFeb 16, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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(OCc1ccccc1)NC(C(=O)NC(Cc2ccc(O)cc2)C(O)C)CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)[CH](C)O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C)O)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](C)O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@H](C)O)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1

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InChIKey

InChI 1.03ZUWYQZGBCBSHFK-HSQYWUDLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(benzyloxy)carbonyl]-N-[(1S,2S)-2-hydroxy-1-(4-hydroxybenzyl)propyl]-L-leucinamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-2fzs:
Crystal structure of E. coli ClpP with a Peptide Chloromethyl Ketone Covalently Bound at the Active Site

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