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- ChemComp-CIX: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: CIX
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
Synonyms: MG262

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C25H42BN3O6 / Number of atoms: 77 / Formula weight: 491.428 / Formal charge: 0
Others

4fwh

PHQ

LEU

LEU

BLE

Type: peptide-like / PDB classification: HETAIN / Three letter code: CIX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FWH / Subcomponent: PHQ, LEU, LEU, BLE
History
Create componentAug 2, 2012
Initial releaseJun 26, 2013
Modify synonymsMar 1, 2021
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(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
OpenEye OEToolkits 1.7.6B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)(O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
OpenEye OEToolkits 1.7.6B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O

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InChI

InChI 1.03InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1

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InChIKey

InChI 1.03MWKOOGAFELWOCD-FKBYEOEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
OpenEye OEToolkits 1.7.6[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid

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PDB entries

Showing all 2 items

PDB-4fwh:
Crystal structure of the Lon-like protease MtaLonC in complex with MG262

PDB-4no1:
yCP in complex with Z-Leu-Leu-Leu-B(OH)2

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