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- ChemComp-2L0: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2L0
NameName: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide
Synonyms: PHQ-LEU-LEU-LEU-EPOXYKETONE, bound form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C29H49N3O6 / Number of atoms: 87 / Formula weight: 535.716 / Formal charge: 0
Others

4no9

PHQ

LEU

LEU

05W

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2L0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NO9 / Subcomponent: PHQ, LEU, LEU, 05W
History
Create componentNov 25, 2013
Initial releaseFeb 12, 2014
Modify synonymsJun 5, 2020
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 12.01O=C(NC(CC(C)C)C(O)C(C)CO)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)[CH](O)[CH](C)CO
OpenEye OEToolkits 1.7.6CC(C)CC(C(C(C)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

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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)[C@@H](O)[C@H](C)CO
OpenEye OEToolkits 1.7.6C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O

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InChI

InChI 1.03InChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1

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InChIKey

InChI 1.03BQCZUBTUMXOONX-KAPZOZIZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4no9:
yCP in complex with Z-Leu-Leu-Leu-epoxyketone

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