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- ChemComp-L2T: 4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methylbenzyl)ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2T
NameName: 4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benzamide

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Chemical information

Composition
Formula: C36H39N3O5 / Number of atoms: 83 / Formula weight: 593.712 / Formal charge: 0
Others

3mg7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L2T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MG7
History
Create componentOct 19, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)c3ccc(OCc2ccccc2)cc3)C(O)C)CCc4ccccc4
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccccc4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C36H39N3O5/c1-25-11-9-10-16-30(25)23-37-35(42)32(22-17-27-12-5-3-6-13-27)38-36(43)33(26(2)40)39-34(41)29-18-20-31(21-19-29)44-24-28-14-7-4-8-15-28/h3-16,18-21,26,32-33,40H,17,22-24H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t26-,32+,33+/m1/s1

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InChIKey

InChI 1.03PXUPYVNAOYVXDS-DJDPXSJISA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-({(2S)-1-[(2-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 1.7.0N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]amino]-1-oxo-butan-2-yl]-4-phenylmethoxy-benzamide

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PDB entries

Showing all 1 items

PDB-3mg7:
Structure of yeast 20S open-gate proteasome with Compound 8

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