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- ChemComp-L3T: N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparagi... -

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Basic information

EntryDatabase: PDB chemical components / ID: L3T
NameName: N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide

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Chemical information

Composition
Formula: C35H40N6O5 / Number of atoms: 86 / Formula weight: 624.729 / Formal charge: 0
Others

3mg8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L3T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MG8
History
Create componentOct 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(NCc1ccccc1C)C(NC(=O)C(NC(=O)C(=O)c3c2ccccc2nc3)CC(=O)NCC(C)(C)C)Cc4ccncc4
CACTVS 3.370Cc1ccccc1CNC(=O)[CH](Cc2ccncc2)NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)C(Cc2ccncc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4

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SMILES CANONICAL

CACTVS 3.370Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4

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InChI

InChI 1.03InChI=1S/C35H40N6O5/c1-22-9-5-6-10-24(22)19-38-32(44)28(17-23-13-15-36-16-14-23)40-33(45)29(18-30(42)39-21-35(2,3)4)41-34(46)31(43)26-20-37-27-12-8-7-11-25(26)27/h5-16,20,28-29,37H,17-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,45)(H,41,46)/t28-,29-/m0/s1

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InChIKey

InChI 1.03GXQREPYVKBZJGC-VMPREFPWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide
OpenEye OEToolkits 1.7.0(2S)-N'-(2,2-dimethylpropyl)-2-[[2-(1H-indol-3-yl)-2-oxo-ethanoyl]amino]-N-[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-3-pyridin-4-yl-propan-2-yl]butanediamide

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PDB entries

Showing all 1 items

PDB-3mg8:
Structure of yeast 20S open-gate proteasome with Compound 16

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